Molecule SMILES: OC1CCC1O
Rotational constants A, B, C (GHz): 4.68086, 3.99775, 2.60447
Dipole moment mu (Debye): 1.022
Isotropic polarizability alpha (Bohr^3): 49.03
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 529.6164
Zero-point vibrational energy (Hartree): 0.11984
Internal energy at 0 K (Hartree): -307.55036
Internal energy at 298.15 K (Hartree): -307.544139
Enthalpy at 298.15 K (Hartree): -307.543195
Free energy at 298.15 K (Hartree): -307.579988
Heat capacity at 298.15 K (cal/mol K): 22.931
Atomization energy at 0 K (kcal/mol): -1275.05436237
Atomization energy at 298.15 K (kcal/mol): -1283.592877333
Atomization enthalpy at 298.15 K (kcal/mol): -1291.298687853
Atomization free energy at 298.15 K (kcal/mol): -1184.88759416