Molecule SMILES: CC12C3OC3C1(C)C2O
Rotational constants A, B, C (GHz): 2.45581, 1.58393, 1.33653
Dipole moment mu (Debye): 0.8044
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1048.2439
Zero-point vibrational energy (Hartree): 0.156481
Internal energy at 0 K (Hartree): -422.966709
Internal energy at 298.15 K (Hartree): -422.957378
Enthalpy at 298.15 K (Hartree): -422.956433
Free energy at 298.15 K (Hartree): -423.000603
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1824.4303342531
Atomization energy at 298.15 K (kcal/mol): -1835.461942473
Atomization enthalpy at 298.15 K (kcal/mol): -1846.130222982
Atomization free energy at 298.15 K (kcal/mol): -1696.18820245