Molecule SMILES: CC1CC(C)C1C(N)=O
Rotational constants A, B, C (GHz): 1.83271, 1.6761, 1.11893
Dipole moment mu (Debye): 3.2777
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1218.172
Zero-point vibrational energy (Hartree): 0.193528
Internal energy at 0 K (Hartree): -404.385619
Internal energy at 298.15 K (Hartree): -404.37534
Enthalpy at 298.15 K (Hartree): -404.374395
Free energy at 298.15 K (Hartree): -404.42106
Heat capacity at 298.15 K (cal/mol K): 37.812
Atomization energy at 0 K (kcal/mol): -2074.6865710341
Atomization energy at 298.15 K (kcal/mol): -2087.7889589541
Atomization enthalpy at 298.15 K (kcal/mol): -2100.236227478
Atomization free energy at 298.15 K (kcal/mol): -1927.3066697491