Molecule SMILES: COCC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.17667, 1.01122, 0.8963
Dipole moment mu (Debye): 0.9664
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1391.1758
Zero-point vibrational energy (Hartree): 0.181705
Internal energy at 0 K (Hartree): -424.160108
Internal energy at 298.15 K (Hartree): -424.150897
Enthalpy at 298.15 K (Hartree): -424.149953
Free energy at 298.15 K (Hartree): -424.194571
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -1945.4473274301
Atomization energy at 298.15 K (kcal/mol): -1958.3313422181
Atomization enthalpy at 298.15 K (kcal/mol): -1970.186242246
Atomization free energy at 298.15 K (kcal/mol): -1804.1912864761