Molecule SMILES: O=CC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.59641, 1.94624, 1.73548
Dipole moment mu (Debye): 3.4531
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 768.5584
Zero-point vibrational energy (Hartree): 0.119323
Internal energy at 0 K (Hartree): -362.580754
Internal energy at 298.15 K (Hartree): -362.574486
Enthalpy at 298.15 K (Hartree): -362.573542
Free energy at 298.15 K (Hartree): -362.611272
Heat capacity at 298.15 K (cal/mol K): 24.169
Atomization energy at 0 K (kcal/mol): -1474.5024504391
Atomization energy at 298.15 K (kcal/mol): -1483.901280241
Atomization enthalpy at 298.15 K (kcal/mol): -1492.1988317479
Atomization free energy at 298.15 K (kcal/mol): -1373.2733260681