Molecule SMILES: CC12CC1N1CC1C2=O
Rotational constants A, B, C (GHz): 2.59712, 1.8648, 1.30646
Dipole moment mu (Debye): 2.2557
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 998.5706
Zero-point vibrational energy (Hartree): 0.14807
Internal energy at 0 K (Hartree): -401.927246
Internal energy at 298.15 K (Hartree): -401.919513
Enthalpy at 298.15 K (Hartree): -401.918569
Free energy at 298.15 K (Hartree): -401.959187
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -1787.7386280051
Atomization energy at 298.15 K (kcal/mol): -1798.8844428631
Atomization enthalpy at 298.15 K (kcal/mol): -1808.960354876
Atomization free energy at 298.15 K (kcal/mol): -1664.904368764