Molecule SMILES: CN1C2C1C1CC2C1=O
Rotational constants A, B, C (GHz): 3.13067, 1.52475, 1.3155
Dipole moment mu (Debye): 4.0693
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1026.5955
Zero-point vibrational energy (Hartree): 0.148341
Internal energy at 0 K (Hartree): -401.904871
Internal energy at 298.15 K (Hartree): -401.89759
Enthalpy at 298.15 K (Hartree): -401.896646
Free energy at 298.15 K (Hartree): -401.936276
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1773.6981141301
Atomization energy at 298.15 K (kcal/mol): -1785.127563056
Atomization enthalpy at 298.15 K (kcal/mol): -1795.203475069
Atomization free energy at 298.15 K (kcal/mol): -1650.5275100651