Molecule SMILES: CC1OC1C1(CO)CO1
Rotational constants A, B, C (GHz): 2.68692, 1.15179, 1.07331
Dipole moment mu (Debye): 2.5917
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1226.8598
Zero-point vibrational energy (Hartree): 0.156808
Internal energy at 0 K (Hartree): -460.114435
Internal energy at 298.15 K (Hartree): -460.10508
Enthalpy at 298.15 K (Hartree): -460.104136
Free energy at 298.15 K (Hartree): -460.149271
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1780.4538760241
Atomization energy at 298.15 K (kcal/mol): -1791.4697965191
Atomization enthalpy at 298.15 K (kcal/mol): -1802.138704537
Atomization free energy at 298.15 K (kcal/mol): -1652.5468340271