Molecule SMILES: COCCCC1(CC1)O
Rotational constants A, B, C (GHz): 4.7327, 0.56968, 0.55247
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 2089.6126
Zero-point vibrational energy (Hartree): 0.203169
Internal energy at 0 K (Hartree): -425.400237
Internal energy at 298.15 K (Hartree): -425.389408
Enthalpy at 298.15 K (Hartree): -425.388464
Free energy at 298.15 K (Hartree): -425.437182
Heat capacity at 298.15 K (cal/mol K): 38.86
Atomization energy at 0 K (kcal/mol): -2095.7878161771
Atomization energy at 298.15 K (kcal/mol): -2109.4336268911
Atomization enthalpy at 298.15 K (kcal/mol): -2122.474518929
Atomization free energy at 298.15 K (kcal/mol): -1942.7182907891