Molecule SMILES: COC12CC3C1C3(O)C2
Rotational constants A, B, C (GHz): 3.82088, 1.23057, 1.11369
Dipole moment mu (Debye): 2.1084
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1142.547
Zero-point vibrational energy (Hartree): 0.158112
Internal energy at 0 K (Hartree): -422.958157
Internal energy at 298.15 K (Hartree): -422.949833
Enthalpy at 298.15 K (Hartree): -422.948889
Free energy at 298.15 K (Hartree): -422.990751
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1819.0638772851
Atomization energy at 298.15 K (kcal/mol): -1830.7273870681
Atomization enthalpy at 298.15 K (kcal/mol): -1841.396295086
Atomization free energy at 298.15 K (kcal/mol): -1690.005983782