Molecule SMILES: O=C1CC2C3C=CN1C23
Rotational constants A, B, C (GHz): 3.18029, 1.94319, 1.54203
Dipole moment mu (Debye): 3.479
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 864.806
Zero-point vibrational energy (Hartree): 0.126855
Internal energy at 0 K (Hartree): -400.752183
Internal energy at 298.15 K (Hartree): -400.745894
Enthalpy at 298.15 K (Hartree): -400.744949
Free energy at 298.15 K (Hartree): -400.782735
Heat capacity at 298.15 K (cal/mol K): 26.01
Atomization energy at 0 K (kcal/mol): -1678.2276398521
Atomization energy at 298.15 K (kcal/mol): -1688.5024722181
Atomization enthalpy at 298.15 K (kcal/mol): -1697.391764712
Atomization free energy at 298.15 K (kcal/mol): -1567.8927323821