Molecule SMILES: CCC12CN3C1C(O)C23
Rotational constants A, B, C (GHz): 2.36203, 1.64639, 1.15907
Dipole moment mu (Debye): 1.5763
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1124.4312
Zero-point vibrational energy (Hartree): 0.170473
Internal energy at 0 K (Hartree): -403.048845
Internal energy at 298.15 K (Hartree): -403.04038
Enthalpy at 298.15 K (Hartree): -403.039436
Free energy at 298.15 K (Hartree): -403.081883
Heat capacity at 298.15 K (cal/mol K): 32.776
Atomization energy at 0 K (kcal/mol): -1863.700474982
Atomization energy at 298.15 K (kcal/mol): -1876.1640587401
Atomization enthalpy at 298.15 K (kcal/mol): -1887.425962763
Atomization free energy at 298.15 K (kcal/mol): -1728.183631342