Molecule SMILES: CC1=CC2OC2C11CO1
Rotational constants A, B, C (GHz): 2.4949, 1.8436, 1.23901
Dipole moment mu (Debye): 1.0922
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1016.6814
Zero-point vibrational energy (Hartree): 0.135219
Internal energy at 0 K (Hartree): -421.793556
Internal energy at 298.15 K (Hartree): -421.785842
Enthalpy at 298.15 K (Hartree): -421.784898
Free energy at 298.15 K (Hartree): -421.82558
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1716.1178882901
Atomization energy at 298.15 K (kcal/mol): -1726.387073075
Atomization enthalpy at 298.15 K (kcal/mol): -1735.869989083
Atomization free energy at 298.15 K (kcal/mol): -1600.073276429