Molecule SMILES: CC(=NO)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.84593, 0.87828, 0.77829
Dipole moment mu (Debye): 2.9458
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1448.1766
Zero-point vibrational energy (Hartree): 0.144415
Internal energy at 0 K (Hartree): -439.0575
Internal energy at 298.15 K (Hartree): -439.047931
Enthalpy at 298.15 K (Hartree): -439.046987
Free energy at 298.15 K (Hartree): -439.093246
Heat capacity at 298.15 K (cal/mol K): 34.29
Atomization energy at 0 K (kcal/mol): -1732.798332528
Atomization energy at 298.15 K (kcal/mol): -1742.791413353
Atomization enthalpy at 298.15 K (kcal/mol): -1752.867325366
Atomization free energy at 298.15 K (kcal/mol): -1612.09572136