Molecule SMILES: CCC1(O)C2OCC12C
Rotational constants A, B, C (GHz): 2.38549, 1.46763, 1.11573
Dipole moment mu (Debye): 0.683
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1193.4611
Zero-point vibrational energy (Hartree): 0.180299
Internal energy at 0 K (Hartree): -424.182897
Internal energy at 298.15 K (Hartree): -424.17325
Enthalpy at 298.15 K (Hartree): -424.172306
Free energy at 298.15 K (Hartree): -424.216868
Heat capacity at 298.15 K (cal/mol K): 36.577
Atomization energy at 0 K (kcal/mol): -1959.7476300311
Atomization energy at 298.15 K (kcal/mol): -1972.358050895
Atomization enthalpy at 298.15 K (kcal/mol): -1984.212950923
Atomization free energy at 298.15 K (kcal/mol): -1818.182854649