Molecule SMILES: CC1N=COC1(C)C=O
Rotational constants A, B, C (GHz): 2.16988, 1.55133, 1.38463
Dipole moment mu (Debye): 2.3373
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1055.9552
Zero-point vibrational energy (Hartree): 0.145927
Internal energy at 0 K (Hartree): -439.114431
Internal energy at 298.15 K (Hartree): -439.105435
Enthalpy at 298.15 K (Hartree): -439.104491
Free energy at 298.15 K (Hartree): -439.148614
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1768.5230474071
Atomization energy at 298.15 K (kcal/mol): -1778.875690889
Atomization enthalpy at 298.15 K (kcal/mol): -1788.951602902
Atomization free energy at 298.15 K (kcal/mol): -1646.839639672