Molecule SMILES: O=CC1OC2COCC12
Rotational constants A, B, C (GHz): 2.99857, 1.36777, 1.22559
Dipole moment mu (Debye): 3.487
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1055.1858
Zero-point vibrational energy (Hartree): 0.136281
Internal energy at 0 K (Hartree): -458.942569
Internal energy at 298.15 K (Hartree): -458.934874
Enthalpy at 298.15 K (Hartree): -458.93393
Free energy at 298.15 K (Hartree): -458.97567
Heat capacity at 298.15 K (cal/mol K): 28.13
Atomization energy at 0 K (kcal/mol): -1672.9490341441
Atomization energy at 298.15 K (kcal/mol): -1683.229514091
Atomization enthalpy at 298.15 K (kcal/mol): -1692.712430099
Atomization free energy at 298.15 K (kcal/mol): -1557.324225804