Molecule SMILES: CN1C2C3CC(=O)C1C23
Rotational constants A, B, C (GHz): 2.47429, 1.97061, 1.51693
Dipole moment mu (Debye): 2.7987
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 934.0478
Zero-point vibrational energy (Hartree): 0.148685
Internal energy at 0 K (Hartree): -401.923214
Internal energy at 298.15 K (Hartree): -401.915863
Enthalpy at 298.15 K (Hartree): -401.914919
Free energy at 298.15 K (Hartree): -401.954846
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1785.208511717
Atomization energy at 298.15 K (kcal/mol): -1796.5940350131
Atomization enthalpy at 298.15 K (kcal/mol): -1806.669947026
Atomization free energy at 298.15 K (kcal/mol): -1662.180352195