Molecule SMILES: O=CC1C2CN1CC=C2
Rotational constants A, B, C (GHz): 3.67387, 1.34294, 1.21552
Dipole moment mu (Debye): 2.6622
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1055.8209
Zero-point vibrational energy (Hartree): 0.148945
Internal energy at 0 K (Hartree): -401.920935
Internal energy at 298.15 K (Hartree): -401.913555
Enthalpy at 298.15 K (Hartree): -401.912611
Free energy at 298.15 K (Hartree): -401.953054
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1783.778418706
Atomization energy at 298.15 K (kcal/mol): -1795.145744241
Atomization enthalpy at 298.15 K (kcal/mol): -1805.221656254
Atomization free energy at 298.15 K (kcal/mol): -1661.055856067