Molecule SMILES: O=CC1=CCC2COC12
Rotational constants A, B, C (GHz): 2.95833, 1.46307, 1.08056
Dipole moment mu (Debye): 4.8195
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1102.5011
Zero-point vibrational energy (Hartree): 0.136866
Internal energy at 0 K (Hartree): -421.829523
Internal energy at 298.15 K (Hartree): -421.821955
Enthalpy at 298.15 K (Hartree): -421.821011
Free energy at 298.15 K (Hartree): -421.862109
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1738.6875044931
Atomization energy at 298.15 K (kcal/mol): -1749.048305592
Atomization enthalpy at 298.15 K (kcal/mol): -1758.5312216
Atomization free energy at 298.15 K (kcal/mol): -1622.99555269