Molecule SMILES: CC1CC(=O)C1OC=N
Rotational constants A, B, C (GHz): 2.59122, 1.21889, 0.93245
Dipole moment mu (Debye): 3.5563
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1279.8401
Zero-point vibrational energy (Hartree): 0.145505
Internal energy at 0 K (Hartree): -439.086643
Internal energy at 298.15 K (Hartree): -439.077295
Enthalpy at 298.15 K (Hartree): -439.076351
Free energy at 298.15 K (Hartree): -439.12174
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1751.0858273151
Atomization energy at 298.15 K (kcal/mol): -1761.217587629
Atomization enthalpy at 298.15 K (kcal/mol): -1771.293499642
Atomization free energy at 298.15 K (kcal/mol): -1629.975962806