Molecule SMILES: OC1C(=O)CCC11CN1
Rotational constants A, B, C (GHz): 2.54938, 1.62073, 1.15222
Dipole moment mu (Debye): 1.3501
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1070.5042
Zero-point vibrational energy (Hartree): 0.148063
Internal energy at 0 K (Hartree): -439.087266
Internal energy at 298.15 K (Hartree): -439.079093
Enthalpy at 298.15 K (Hartree): -439.078148
Free energy at 298.15 K (Hartree): -439.120058
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1751.4767654221
Atomization energy at 298.15 K (kcal/mol): -1762.345848811
Atomization enthalpy at 298.15 K (kcal/mol): -1772.421133315
Atomization free energy at 298.15 K (kcal/mol): -1628.920492668