Molecule SMILES: O=COC12CC1CC2
Rotational constants A, B, C (GHz): 5.70455, 1.26049, 1.16109
Dipole moment mu (Debye): 3.8612
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1030.8902
Zero-point vibrational energy (Hartree): 0.130066
Internal energy at 0 K (Hartree): -383.729377
Internal energy at 298.15 K (Hartree): -383.722046
Enthalpy at 298.15 K (Hartree): -383.721102
Free energy at 298.15 K (Hartree): -383.761382
Heat capacity at 298.15 K (cal/mol K): 27.021
Atomization energy at 0 K (kcal/mol): -1579.693039127
Atomization energy at 298.15 K (kcal/mol): -1589.313379606
Atomization enthalpy at 298.15 K (kcal/mol): -1598.203927118
Atomization free energy at 298.15 K (kcal/mol): -1472.763623