Molecule SMILES: NC(=O)C1CC2CC12O
Rotational constants A, B, C (GHz): 2.63765, 1.44303, 1.13065
Dipole moment mu (Debye): 3.4454
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1109.8343
Zero-point vibrational energy (Hartree): 0.146874
Internal energy at 0 K (Hartree): -439.085856
Internal energy at 298.15 K (Hartree): -439.076864
Enthalpy at 298.15 K (Hartree): -439.07592
Free energy at 298.15 K (Hartree): -439.120029
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1750.591977732
Atomization energy at 298.15 K (kcal/mol): -1760.9471312501
Atomization enthalpy at 298.15 K (kcal/mol): -1771.023043263
Atomization free energy at 298.15 K (kcal/mol): -1628.902294907