Molecule SMILES: CC1CC(OC=N)C1=O
Rotational constants A, B, C (GHz): 3.71943, 0.94477, 0.8241
Dipole moment mu (Debye): 3.8732
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1417.6509
Zero-point vibrational energy (Hartree): 0.145492
Internal energy at 0 K (Hartree): -439.087728
Internal energy at 298.15 K (Hartree): -439.078247
Enthalpy at 298.15 K (Hartree): -439.077303
Free energy at 298.15 K (Hartree): -439.123143
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1751.7666745801
Atomization energy at 298.15 K (kcal/mol): -1761.814976197
Atomization enthalpy at 298.15 K (kcal/mol): -1771.89088821
Atomization free energy at 298.15 K (kcal/mol): -1630.8563579331