Molecule SMILES: N=CN1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.59596, 1.97963, 1.41947
Dipole moment mu (Debye): 5.4011
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 854.3125
Zero-point vibrational energy (Hartree): 0.107646
Internal energy at 0 K (Hartree): -378.707803
Internal energy at 298.15 K (Hartree): -378.700873
Enthalpy at 298.15 K (Hartree): -378.699929
Free energy at 298.15 K (Hartree): -378.739276
Heat capacity at 298.15 K (cal/mol K): 25.332
Atomization energy at 0 K (kcal/mol): -1405.622670036
Atomization energy at 298.15 K (kcal/mol): -1413.716908627
Atomization enthalpy at 298.15 K (kcal/mol): -1421.421464129
Atomization free energy at 298.15 K (kcal/mol): -1311.370190727