Molecule SMILES: COC12CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 4.40061, 1.04277, 0.97568
Dipole moment mu (Debye): 1.5809
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1264.7734
Zero-point vibrational energy (Hartree): 0.157588
Internal energy at 0 K (Hartree): -422.958733
Internal energy at 298.15 K (Hartree): -422.950175
Enthalpy at 298.15 K (Hartree): -422.949231
Free energy at 298.15 K (Hartree): -422.992089
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1819.4253224691
Atomization energy at 298.15 K (kcal/mol): -1830.941995146
Atomization enthalpy at 298.15 K (kcal/mol): -1841.610903164
Atomization free energy at 298.15 K (kcal/mol): -1690.8455908241