Molecule SMILES: OCC1(CO1)C1CC1O
Rotational constants A, B, C (GHz): 2.82887, 1.225, 1.1062
Dipole moment mu (Debye): 2.2308
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1174.2851
Zero-point vibrational energy (Hartree): 0.158028
Internal energy at 0 K (Hartree): -460.115005
Internal energy at 298.15 K (Hartree): -460.106046
Enthalpy at 298.15 K (Hartree): -460.105102
Free energy at 298.15 K (Hartree): -460.148771
Heat capacity at 298.15 K (cal/mol K): 34.25
Atomization energy at 0 K (kcal/mol): -1780.8115561541
Atomization energy at 298.15 K (kcal/mol): -1792.075970213
Atomization enthalpy at 298.15 K (kcal/mol): -1802.744878231
Atomization free energy at 298.15 K (kcal/mol): -1652.2330795271