Molecule SMILES: O=CC12CN1CC=C2
Rotational constants A, B, C (GHz): 4.16291, 1.83156, 1.49612
Dipole moment mu (Debye): 3.0572
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 843.4486
Zero-point vibrational energy (Hartree): 0.119217
Internal energy at 0 K (Hartree): -362.64923
Internal energy at 298.15 K (Hartree): -362.642539
Enthalpy at 298.15 K (Hartree): -362.641594
Free energy at 298.15 K (Hartree): -362.68009
Heat capacity at 298.15 K (cal/mol K): 25.527
Atomization energy at 0 K (kcal/mol): -1517.471756723
Atomization energy at 298.15 K (kcal/mol): -1526.6051502181
Atomization enthalpy at 298.15 K (kcal/mol): -1534.902074216
Atomization free energy at 298.15 K (kcal/mol): -1416.45724043