Molecule SMILES: CC(=O)C12CN1CC=C2
Rotational constants A, B, C (GHz): 3.14608, 1.42518, 1.14609
Dipole moment mu (Debye): 2.6763
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1100.2908
Zero-point vibrational energy (Hartree): 0.14713
Internal energy at 0 K (Hartree): -401.949541
Internal energy at 298.15 K (Hartree): -401.94129
Enthalpy at 298.15 K (Hartree): -401.940346
Free energy at 298.15 K (Hartree): -401.98271
Heat capacity at 298.15 K (cal/mol K): 31.263
Atomization energy at 0 K (kcal/mol): -1801.7289411601
Atomization energy at 298.15 K (kcal/mol): -1812.549706356
Atomization enthalpy at 298.15 K (kcal/mol): -1822.625618369
Atomization free energy at 298.15 K (kcal/mol): -1679.665262971