Molecule SMILES: C1CC12CN(C2)C=O
Rotational constants A, B, C (GHz): 6.52374, 1.15728, 1.0822
Dipole moment mu (Debye): 4.2784
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1100.4521
Zero-point vibrational energy (Hartree): 0.142278
Internal energy at 0 K (Hartree): -363.854438
Internal energy at 298.15 K (Hartree): -363.846654
Enthalpy at 298.15 K (Hartree): -363.84571
Free energy at 298.15 K (Hartree): -363.888249
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1645.899003681
Atomization energy at 298.15 K (kcal/mol): -1656.123635327
Atomization enthalpy at 298.15 K (kcal/mol): -1665.607178844
Atomization free energy at 298.15 K (kcal/mol): -1533.365304675