Molecule SMILES: CCC12CC(=O)C1N2C
Rotational constants A, B, C (GHz): 2.72425, 1.24448, 1.04657
Dipole moment mu (Debye): 2.7631
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1238.2056
Zero-point vibrational energy (Hartree): 0.169046
Internal energy at 0 K (Hartree): -403.125814
Internal energy at 298.15 K (Hartree): -403.116499
Enthalpy at 298.15 K (Hartree): -403.115555
Free energy at 298.15 K (Hartree): -403.160021
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1911.9992152031
Atomization energy at 298.15 K (kcal/mol): -1923.929416311
Atomization enthalpy at 298.15 K (kcal/mol): -1935.191320334
Atomization free energy at 298.15 K (kcal/mol): -1777.215929584