Molecule SMILES: CC1(CC1C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.79076, 1.05534, 0.95873
Dipole moment mu (Debye): 4.799
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1288.6937
Zero-point vibrational energy (Hartree): 0.145697
Internal energy at 0 K (Hartree): -439.123561
Internal energy at 298.15 K (Hartree): -439.113952
Enthalpy at 298.15 K (Hartree): -439.113008
Free energy at 298.15 K (Hartree): -439.158249
Heat capacity at 298.15 K (cal/mol K): 35.05
Atomization energy at 0 K (kcal/mol): -1774.2522045771
Atomization energy at 298.15 K (kcal/mol): -1784.220185042
Atomization enthalpy at 298.15 K (kcal/mol): -1794.296097055
Atomization free energy at 298.15 K (kcal/mol): -1652.8856888871