Molecule SMILES: CC(=O)C12CN1C1CC21
Rotational constants A, B, C (GHz): 3.42067, 1.39417, 1.14238
Dipole moment mu (Debye): 2.4398
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1097.9005
Zero-point vibrational energy (Hartree): 0.146546
Internal energy at 0 K (Hartree): -401.880777
Internal energy at 298.15 K (Hartree): -401.872684
Enthalpy at 298.15 K (Hartree): -401.87174
Free energy at 298.15 K (Hartree): -401.91347
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1758.5789122841
Atomization energy at 298.15 K (kcal/mol): -1769.498823902
Atomization enthalpy at 298.15 K (kcal/mol): -1779.574735915
Atomization free energy at 298.15 K (kcal/mol): -1636.216539811