Molecule SMILES: COCCC1CC1(C)O
Rotational constants A, B, C (GHz): 4.47316, 0.60876, 0.58448
Dipole moment mu (Debye): 1.4471
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1988.2155
Zero-point vibrational energy (Hartree): 0.202581
Internal energy at 0 K (Hartree): -425.402327
Internal energy at 298.15 K (Hartree): -425.391321
Enthalpy at 298.15 K (Hartree): -425.390376
Free energy at 298.15 K (Hartree): -425.439045
Heat capacity at 298.15 K (cal/mol K): 39.609
Atomization energy at 0 K (kcal/mol): -2097.0993099871
Atomization energy at 298.15 K (kcal/mol): -2110.634051608
Atomization enthalpy at 298.15 K (kcal/mol): -2123.674316137
Atomization free energy at 298.15 K (kcal/mol): -1943.8873400561