Molecule SMILES: OCC1(O)C2CC1C2=O
Rotational constants A, B, C (GHz): 3.33145, 1.30154, 1.12106
Dipole moment mu (Debye): 2.8774
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1091.9199
Zero-point vibrational energy (Hartree): 0.135083
Internal energy at 0 K (Hartree): -458.914398
Internal energy at 298.15 K (Hartree): -458.906279
Enthalpy at 298.15 K (Hartree): -458.905334
Free energy at 298.15 K (Hartree): -458.946863
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1655.2714781051
Atomization energy at 298.15 K (kcal/mol): -1665.285894236
Atomization enthalpy at 298.15 K (kcal/mol): -1674.768182735
Atomization free energy at 298.15 K (kcal/mol): -1539.2475740411