Molecule SMILES: OC12C3C1C1=CCN3C21
Rotational constants A, B, C (GHz): 3.61277, 1.25813, 1.06264
Dipole moment mu (Debye): 2.69
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1133.3046
Zero-point vibrational energy (Hartree): 0.123145
Internal energy at 0 K (Hartree): -400.68443
Internal energy at 298.15 K (Hartree): -400.676492
Enthalpy at 298.15 K (Hartree): -400.675548
Free energy at 298.15 K (Hartree): -400.716809
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1635.7120225751
Atomization energy at 298.15 K (kcal/mol): -1644.9520926001
Atomization enthalpy at 298.15 K (kcal/mol): -1653.842012603
Atomization free energy at 298.15 K (kcal/mol): -1526.5235740481