Molecule SMILES: OC1C=CC2C3OC2C13
Rotational constants A, B, C (GHz): 3.11595, 1.6615, 1.28712
Dipole moment mu (Debye): 1.9223
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 974.7286
Zero-point vibrational energy (Hartree): 0.137464
Internal energy at 0 K (Hartree): -421.758636
Internal energy at 298.15 K (Hartree): -421.7518
Enthalpy at 298.15 K (Hartree): -421.750856
Free energy at 298.15 K (Hartree): -421.789666
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1694.2052740101
Atomization energy at 298.15 K (kcal/mol): -1705.025411697
Atomization enthalpy at 298.15 K (kcal/mol): -1714.508327705
Atomization free energy at 298.15 K (kcal/mol): -1577.5369182031