Molecule SMILES: CC1(C2CC1C2)C(N)=O
Rotational constants A, B, C (GHz): 2.72561, 1.46357, 1.3246
Dipole moment mu (Debye): 3.3326
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1071.589
Zero-point vibrational energy (Hartree): 0.170985
Internal energy at 0 K (Hartree): -403.130022
Internal energy at 298.15 K (Hartree): -403.121115
Enthalpy at 298.15 K (Hartree): -403.120171
Free energy at 298.15 K (Hartree): -403.163733
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1914.6397730751
Atomization energy at 298.15 K (kcal/mol): -1926.8259978551
Atomization enthalpy at 298.15 K (kcal/mol): -1938.087901878
Atomization free energy at 298.15 K (kcal/mol): -1779.5452429921