Molecule SMILES: CCC1C2(O)COC12C
Rotational constants A, B, C (GHz): 2.1736, 1.3194, 1.18824
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1225.0815
Zero-point vibrational energy (Hartree): 0.180089
Internal energy at 0 K (Hartree): -424.188499
Internal energy at 298.15 K (Hartree): -424.178627
Enthalpy at 298.15 K (Hartree): -424.177683
Free energy at 298.15 K (Hartree): -424.22297
Heat capacity at 298.15 K (cal/mol K): 36.737
Atomization energy at 0 K (kcal/mol): -1963.262935449
Atomization energy at 298.15 K (kcal/mol): -1975.732166788
Atomization enthalpy at 298.15 K (kcal/mol): -1987.5870668161
Atomization free energy at 298.15 K (kcal/mol): -1822.011914567