Molecule SMILES: COCCC1C(C)C1O
Rotational constants A, B, C (GHz): 3.09825, 0.95573, 0.84622
Dipole moment mu (Debye): 2.978
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1493.1633
Zero-point vibrational energy (Hartree): 0.204442
Internal energy at 0 K (Hartree): -425.403586
Internal energy at 298.15 K (Hartree): -425.393112
Enthalpy at 298.15 K (Hartree): -425.392168
Free energy at 298.15 K (Hartree): -425.439372
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -2097.8893438181
Atomization energy at 298.15 K (kcal/mol): -2111.7579202271
Atomization enthalpy at 298.15 K (kcal/mol): -2124.798812265
Atomization free energy at 298.15 K (kcal/mol): -1944.092535499