Molecule SMILES: CC1(NC1C#N)C=O
Rotational constants A, B, C (GHz): 4.11315, 1.42894, 1.23705
Dipole moment mu (Debye): 3.164
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2887
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 959.4247
Zero-point vibrational energy (Hartree): 0.105869
Internal energy at 0 K (Hartree): -378.720645
Internal energy at 298.15 K (Hartree): -378.712638
Enthalpy at 298.15 K (Hartree): -378.711694
Free energy at 298.15 K (Hartree): -378.753121
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1413.681140614
Atomization energy at 298.15 K (kcal/mol): -1421.0995520121
Atomization enthalpy at 298.15 K (kcal/mol): -1428.804107514
Atomization free energy at 298.15 K (kcal/mol): -1320.058052832