Molecule SMILES: CC12CN1CC=C2C=O
Rotational constants A, B, C (GHz): 2.6935, 1.55626, 1.15113
Dipole moment mu (Debye): 2.8351
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1087.3519
Zero-point vibrational energy (Hartree): 0.147336
Internal energy at 0 K (Hartree): -401.948023
Internal energy at 298.15 K (Hartree): -401.939873
Enthalpy at 298.15 K (Hartree): -401.938928
Free energy at 298.15 K (Hartree): -401.980539
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1800.776382498
Atomization energy at 298.15 K (kcal/mol): -1811.660526103
Atomization enthalpy at 298.15 K (kcal/mol): -1821.735810607
Atomization free energy at 298.15 K (kcal/mol): -1678.3029409321