Molecule SMILES: CN1CC1C1(O)CC1O
Rotational constants A, B, C (GHz): 2.233, 1.45957, 1.25181
Dipole moment mu (Debye): 2.6703
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1124.5987
Zero-point vibrational energy (Hartree): 0.16863
Internal energy at 0 K (Hartree): -440.218029
Internal energy at 298.15 K (Hartree): -440.208384
Enthalpy at 298.15 K (Hartree): -440.20744
Free energy at 298.15 K (Hartree): -440.252042
Heat capacity at 298.15 K (cal/mol K): 36.566
Atomization energy at 0 K (kcal/mol): -1833.189104875
Atomization energy at 298.15 K (kcal/mol): -1844.9116005041
Atomization enthalpy at 298.15 K (kcal/mol): -1856.173504527
Atomization free energy at 298.15 K (kcal/mol): -1698.028058838