Molecule SMILES: CC1C(C)C1CC(N)=O
Rotational constants A, B, C (GHz): 2.77565, 0.97761, 0.84967
Dipole moment mu (Debye): 3.8747
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1454.7657
Zero-point vibrational energy (Hartree): 0.192703
Internal energy at 0 K (Hartree): -404.378144
Internal energy at 298.15 K (Hartree): -404.367366
Enthalpy at 298.15 K (Hartree): -404.366421
Free energy at 298.15 K (Hartree): -404.414817
Heat capacity at 298.15 K (cal/mol K): 38.831
Atomization energy at 0 K (kcal/mol): -2069.9959412591
Atomization energy at 298.15 K (kcal/mol): -2082.7852021881
Atomization enthalpy at 298.15 K (kcal/mol): -2095.232470712
Atomization free energy at 298.15 K (kcal/mol): -1923.3891310621