Molecule SMILES: CC1C2NC1(C)C2=O
Rotational constants A, B, C (GHz): 3.1657, 1.96474, 1.55896
Dipole moment mu (Debye): 2.0056
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 880.9878
Zero-point vibrational energy (Hartree): 0.1416
Internal energy at 0 K (Hartree): -363.819442
Internal energy at 298.15 K (Hartree): -363.811631
Enthalpy at 298.15 K (Hartree): -363.810687
Free energy at 298.15 K (Hartree): -363.851199
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1623.938698717
Atomization energy at 298.15 K (kcal/mol): -1634.14638762
Atomization enthalpy at 298.15 K (kcal/mol): -1643.629931137
Atomization free energy at 298.15 K (kcal/mol): -1510.116096225