Molecule SMILES: C1C(CN1CCC=O)O
Rotational constants A, B, C (GHz): 5.77812, 0.60907, 0.58889
Dipole moment mu (Debye): 1.7413
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1851.9256
Zero-point vibrational energy (Hartree): 0.169019
Internal energy at 0 K (Hartree): -440.258205
Internal energy at 298.15 K (Hartree): -440.248546
Enthalpy at 298.15 K (Hartree): -440.247602
Free energy at 298.15 K (Hartree): -440.294133
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1858.399906459
Atomization energy at 298.15 K (kcal/mol): -1870.113616962
Atomization enthalpy at 298.15 K (kcal/mol): -1881.375520985
Atomization free energy at 298.15 K (kcal/mol): -1724.440540157