Molecule SMILES: OC12CCC1N=COC2
Rotational constants A, B, C (GHz): 2.52721, 1.82444, 1.38836
Dipole moment mu (Debye): 2.5587
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 971.5165
Zero-point vibrational energy (Hartree): 0.149219
Internal energy at 0 K (Hartree): -439.082517
Internal energy at 298.15 K (Hartree): -439.074874
Enthalpy at 298.15 K (Hartree): -439.07393
Free energy at 298.15 K (Hartree): -439.114367
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1748.496725181
Atomization energy at 298.15 K (kcal/mol): -1759.69838834
Atomization enthalpy at 298.15 K (kcal/mol): -1769.774300353
Atomization free energy at 298.15 K (kcal/mol): -1625.3493389491