Molecule SMILES: CC1CC2(C)C1N2C=O
Rotational constants A, B, C (GHz): 2.72787, 1.21769, 0.97424
Dipole moment mu (Debye): 3.8617
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1283.7517
Zero-point vibrational energy (Hartree): 0.169381
Internal energy at 0 K (Hartree): -403.136173
Internal energy at 298.15 K (Hartree): -403.126994
Enthalpy at 298.15 K (Hartree): -403.126049
Free energy at 298.15 K (Hartree): -403.169955
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1918.4995809341
Atomization energy at 298.15 K (kcal/mol): -1930.5151232661
Atomization enthalpy at 298.15 K (kcal/mol): -1941.77639978
Atomization free energy at 298.15 K (kcal/mol): -1783.4496039901