Molecule SMILES: COCC12CCC1O2
Rotational constants A, B, C (GHz): 4.82182, 1.23876, 1.12459
Dipole moment mu (Debye): 1.5154
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1114.6559
Zero-point vibrational energy (Hartree): 0.152512
Internal energy at 0 K (Hartree): -384.888721
Internal energy at 298.15 K (Hartree): -384.880562
Enthalpy at 298.15 K (Hartree): -384.879617
Free energy at 298.15 K (Hartree): -384.921834
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1679.340213309
Atomization energy at 298.15 K (kcal/mol): -1690.218081824
Atomization enthalpy at 298.15 K (kcal/mol): -1700.293993837
Atomization free energy at 298.15 K (kcal/mol): -1559.7351153821