Molecule SMILES: CC(CC1CC1)C(N)=O
Rotational constants A, B, C (GHz): 3.40129, 0.80857, 0.76458
Dipole moment mu (Debye): 3.4444
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1594.216
Zero-point vibrational energy (Hartree): 0.192998
Internal energy at 0 K (Hartree): -404.377372
Internal energy at 298.15 K (Hartree): -404.366719
Enthalpy at 298.15 K (Hartree): -404.365775
Free energy at 298.15 K (Hartree): -404.414548
Heat capacity at 298.15 K (cal/mol K): 38.155
Atomization energy at 0 K (kcal/mol): -2069.5115043111
Atomization energy at 298.15 K (kcal/mol): -2082.3792038651
Atomization enthalpy at 298.15 K (kcal/mol): -2094.827099898
Atomization free energy at 298.15 K (kcal/mol): -1923.2203311411