Molecule SMILES: CC1C2OC2C1CCO
Rotational constants A, B, C (GHz): 3.0519, 0.97643, 0.85565
Dipole moment mu (Debye): 2.9656
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1413.0423
Zero-point vibrational energy (Hartree): 0.181122
Internal energy at 0 K (Hartree): -424.180333
Internal energy at 298.15 K (Hartree): -424.170812
Enthalpy at 298.15 K (Hartree): -424.169868
Free energy at 298.15 K (Hartree): -424.215112
Heat capacity at 298.15 K (cal/mol K): 35.134
Atomization energy at 0 K (kcal/mol): -1958.1386969551
Atomization energy at 298.15 K (kcal/mol): -1970.828183953
Atomization enthalpy at 298.15 K (kcal/mol): -1982.683083981
Atomization free energy at 298.15 K (kcal/mol): -1817.080948845