Molecule SMILES: OC12CC1(CC2)OC=O
Rotational constants A, B, C (GHz): 3.34675, 1.05803, 0.93536
Dipole moment mu (Debye): 3.6361
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1262.4522
Zero-point vibrational energy (Hartree): 0.133572
Internal energy at 0 K (Hartree): -458.944141
Internal energy at 298.15 K (Hartree): -458.935204
Enthalpy at 298.15 K (Hartree): -458.93426
Free energy at 298.15 K (Hartree): -458.978543
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1673.9354782921
Atomization energy at 298.15 K (kcal/mol): -1683.436592061
Atomization enthalpy at 298.15 K (kcal/mol): -1692.919508069
Atomization free energy at 298.15 K (kcal/mol): -1559.127059161