Molecule SMILES: O=C1CC2C3CN2C3C1
Rotational constants A, B, C (GHz): 4.08873, 1.39906, 1.21878
Dipole moment mu (Debye): 2.5473
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1029.8116
Zero-point vibrational energy (Hartree): 0.150043
Internal energy at 0 K (Hartree): -401.905743
Internal energy at 298.15 K (Hartree): -401.898972
Enthalpy at 298.15 K (Hartree): -401.898027
Free energy at 298.15 K (Hartree): -401.9371
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1774.245301978
Atomization energy at 298.15 K (kcal/mol): -1785.9947804941
Atomization enthalpy at 298.15 K (kcal/mol): -1796.070064998
Atomization free energy at 298.15 K (kcal/mol): -1651.0445774811