Molecule SMILES: OC1CC2(CN2)CC1O
Rotational constants A, B, C (GHz): 2.88908, 1.32638, 1.1687
Dipole moment mu (Debye): 3.0869
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1128.5829
Zero-point vibrational energy (Hartree): 0.172556
Internal energy at 0 K (Hartree): -440.264464
Internal energy at 298.15 K (Hartree): -440.256171
Enthalpy at 298.15 K (Hartree): -440.255227
Free energy at 298.15 K (Hartree): -440.297249
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1862.32748529
Atomization energy at 298.15 K (kcal/mol): -1874.898373087
Atomization enthalpy at 298.15 K (kcal/mol): -1886.16027711
Atomization free energy at 298.15 K (kcal/mol): -1726.395858201