Molecule SMILES: CN1CC1C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.07078, 1.09194, 1.03432
Dipole moment mu (Debye): 1.2059
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1243.2911
Zero-point vibrational energy (Hartree): 0.146116
Internal energy at 0 K (Hartree): -439.037943
Internal energy at 298.15 K (Hartree): -439.029086
Enthalpy at 298.15 K (Hartree): -439.028141
Free energy at 298.15 K (Hartree): -439.072067
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -1720.526139015
Atomization energy at 298.15 K (kcal/mol): -1730.966006248
Atomization enthalpy at 298.15 K (kcal/mol): -1741.041290752
Atomization free energy at 298.15 K (kcal/mol): -1598.805708249