Molecule SMILES: CC1(CO)CC1C(N)=O
Rotational constants A, B, C (GHz): 2.66409, 1.09163, 0.93833
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1324.4883
Zero-point vibrational energy (Hartree): 0.16935
Internal energy at 0 K (Hartree): -440.310807
Internal energy at 298.15 K (Hartree): -440.300499
Enthalpy at 298.15 K (Hartree): -440.299555
Free energy at 298.15 K (Hartree): -440.346036
Heat capacity at 298.15 K (cal/mol K): 37.661
Atomization energy at 0 K (kcal/mol): -1891.4081348771
Atomization energy at 298.15 K (kcal/mol): -1902.714592039
Atomization enthalpy at 298.15 K (kcal/mol): -1913.976496062
Atomization free energy at 298.15 K (kcal/mol): -1757.0101397841