Molecule SMILES: O=COC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.79833, 1.19838, 1.06729
Dipole moment mu (Debye): 4.0653
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1137.6745
Zero-point vibrational energy (Hartree): 0.135657
Internal energy at 0 K (Hartree): -421.771456
Internal energy at 298.15 K (Hartree): -421.763994
Enthalpy at 298.15 K (Hartree): -421.76305
Free energy at 298.15 K (Hartree): -421.804236
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1702.2499393901
Atomization energy at 298.15 K (kcal/mol): -1712.677256443
Atomization enthalpy at 298.15 K (kcal/mol): -1722.160172451
Atomization free energy at 298.15 K (kcal/mol): -1586.679724333