Molecule SMILES: OC1(CC1C=O)C1CO1
Rotational constants A, B, C (GHz): 3.50369, 0.99812, 0.90745
Dipole moment mu (Debye): 5.0365
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1294.1961
Zero-point vibrational energy (Hartree): 0.133213
Internal energy at 0 K (Hartree): -458.926642
Internal energy at 298.15 K (Hartree): -458.91773
Enthalpy at 298.15 K (Hartree): -458.916786
Free energy at 298.15 K (Hartree): -458.960671
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1662.9546983011
Atomization energy at 298.15 K (kcal/mol): -1672.471499795
Atomization enthalpy at 298.15 K (kcal/mol): -1681.954415803
Atomization free energy at 298.15 K (kcal/mol): -1547.912218313