Molecule SMILES: CCC12COC1C2(C)O
Rotational constants A, B, C (GHz): 2.066, 1.56272, 1.18388
Dipole moment mu (Debye): 0.8084
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1171.9993
Zero-point vibrational energy (Hartree): 0.180145
Internal energy at 0 K (Hartree): -424.18295
Internal energy at 298.15 K (Hartree): -424.173244
Enthalpy at 298.15 K (Hartree): -424.1723
Free energy at 298.15 K (Hartree): -424.217279
Heat capacity at 298.15 K (cal/mol K): 36.607
Atomization energy at 0 K (kcal/mol): -1959.7808880081
Atomization energy at 298.15 K (kcal/mol): -1972.354285841
Atomization enthalpy at 298.15 K (kcal/mol): -1984.209185869
Atomization free energy at 298.15 K (kcal/mol): -1818.440760848