Molecule SMILES: O=C1C2OC1C1CC21
Rotational constants A, B, C (GHz): 3.61006, 2.42836, 2.03827
Dipole moment mu (Debye): 2.9683
Isotropic polarizability alpha (Bohr^3): 59.81
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 697.9202
Zero-point vibrational energy (Hartree): 0.10842
Internal energy at 0 K (Hartree): -382.495493
Internal energy at 298.15 K (Hartree): -382.489784
Enthalpy at 298.15 K (Hartree): -382.48884
Free energy at 298.15 K (Hartree): -382.525104
Heat capacity at 298.15 K (cal/mol K): 23.144
Atomization energy at 0 K (kcal/mol): -1433.2713440851
Atomization energy at 298.15 K (kcal/mol): -1442.132398674
Atomization enthalpy at 298.15 K (kcal/mol): -1449.836954176
Atomization free energy at 298.15 K (kcal/mol): -1338.210633184