Molecule SMILES: CC1CCC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.2138, 1.25158, 0.98566
Dipole moment mu (Debye): 3.0649
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1203.2329
Zero-point vibrational energy (Hartree): 0.148115
Internal energy at 0 K (Hartree): -439.129246
Internal energy at 298.15 K (Hartree): -439.120865
Enthalpy at 298.15 K (Hartree): -439.119921
Free energy at 298.15 K (Hartree): -439.162686
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1777.8195932421
Atomization energy at 298.15 K (kcal/mol): -1788.558154759
Atomization enthalpy at 298.15 K (kcal/mol): -1798.634066772
Atomization free energy at 298.15 K (kcal/mol): -1655.6699463201