Molecule SMILES: OCC1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.19771, 1.66983, 1.13729
Dipole moment mu (Debye): 4.0701
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1111.3157
Zero-point vibrational energy (Hartree): 0.1598
Internal energy at 0 K (Hartree): -422.978935
Internal energy at 298.15 K (Hartree): -422.970814
Enthalpy at 298.15 K (Hartree): -422.96987
Free energy at 298.15 K (Hartree): -423.011644
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1832.102259287
Atomization energy at 298.15 K (kcal/mol): -1843.8931533971
Atomization enthalpy at 298.15 K (kcal/mol): -1854.562061415
Atomization free energy at 298.15 K (kcal/mol): -1703.116529319