Molecule SMILES: OC12C3C4C1OC4C23O
Rotational constants A, B, C (GHz): 2.5823, 2.02586, 1.66543
Dipole moment mu (Debye): 0.5405
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 848.027
Zero-point vibrational energy (Hartree): 0.111287
Internal energy at 0 K (Hartree): -457.656229
Internal energy at 298.15 K (Hartree): -457.648984
Enthalpy at 298.15 K (Hartree): -457.648039
Free energy at 298.15 K (Hartree): -457.687916
Heat capacity at 298.15 K (cal/mol K): 28.424
Atomization energy at 0 K (kcal/mol): -1493.6107269981
Atomization energy at 298.15 K (kcal/mol): -1502.3964805071
Atomization enthalpy at 298.15 K (kcal/mol): -1510.692776996
Atomization free energy at 298.15 K (kcal/mol): -1390.469582704