Molecule SMILES: CC1(C)CC1C(N)=O
Rotational constants A, B, C (GHz): 3.47752, 1.42251, 1.29879
Dipole moment mu (Debye): 3.3264
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1044.3771
Zero-point vibrational energy (Hartree): 0.164346
Internal energy at 0 K (Hartree): -365.100246
Internal energy at 298.15 K (Hartree): -365.091126
Enthalpy at 298.15 K (Hartree): -365.090182
Free energy at 298.15 K (Hartree): -365.133495
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1799.8031160391
Atomization energy at 298.15 K (kcal/mol): -1810.966501149
Atomization enthalpy at 298.15 K (kcal/mol): -1821.636036676
Atomization free energy at 298.15 K (kcal/mol): -1673.5457952031