Molecule SMILES: OC12C3C=C4CN(C13)C24
Rotational constants A, B, C (GHz): 2.96216, 1.63391, 1.31617
Dipole moment mu (Debye): 2.7523
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 985.5601
Zero-point vibrational energy (Hartree): 0.124574
Internal energy at 0 K (Hartree): -400.727019
Internal energy at 298.15 K (Hartree): -400.719591
Enthalpy at 298.15 K (Hartree): -400.718646
Free energy at 298.15 K (Hartree): -400.758549
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1662.4370033761
Atomization energy at 298.15 K (kcal/mol): -1671.9971029911
Atomization enthalpy at 298.15 K (kcal/mol): -1680.886395485
Atomization free energy at 298.15 K (kcal/mol): -1552.7157997081