Molecule SMILES: CC1OC2CC12CO
Rotational constants A, B, C (GHz): 3.02696, 1.79004, 1.38903
Dipole moment mu (Debye): 1.4173
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 947.366
Zero-point vibrational energy (Hartree): 0.152703
Internal energy at 0 K (Hartree): -384.893771
Internal energy at 298.15 K (Hartree): -384.885594
Enthalpy at 298.15 K (Hartree): -384.88465
Free energy at 298.15 K (Hartree): -384.92636
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -1682.5091337591
Atomization energy at 298.15 K (kcal/mol): -1693.375707112
Atomization enthalpy at 298.15 K (kcal/mol): -1703.452246634
Atomization free energy at 298.15 K (kcal/mol): -1562.575221116