Molecule SMILES: OC1C2C(=O)C1C21CC1
Rotational constants A, B, C (GHz): 2.78009, 1.54344, 1.15383
Dipole moment mu (Debye): 3.9453
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1068.2104
Zero-point vibrational energy (Hartree): 0.135024
Internal energy at 0 K (Hartree): -421.764594
Internal energy at 298.15 K (Hartree): -421.756765
Enthalpy at 298.15 K (Hartree): -421.755821
Free energy at 298.15 K (Hartree): -421.796664
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -1697.943972632
Atomization energy at 298.15 K (kcal/mol): -1708.140993882
Atomization enthalpy at 298.15 K (kcal/mol): -1717.6239098901
Atomization free energy at 298.15 K (kcal/mol): -1581.928226185