Molecule SMILES: O=C1COC2C3CC2C13
Rotational constants A, B, C (GHz): 3.07721, 1.73249, 1.28589
Dipole moment mu (Debye): 2.5139
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 972.4877
Zero-point vibrational energy (Hartree): 0.137845
Internal energy at 0 K (Hartree): -421.796473
Internal energy at 298.15 K (Hartree): -421.789617
Enthalpy at 298.15 K (Hartree): -421.788673
Free energy at 298.15 K (Hartree): -421.829037
Heat capacity at 298.15 K (cal/mol K): 26.843
Atomization energy at 0 K (kcal/mol): -1717.948332043
Atomization energy at 298.15 K (kcal/mol): -1728.75591955
Atomization enthalpy at 298.15 K (kcal/mol): -1738.238835558
Atomization free energy at 298.15 K (kcal/mol): -1602.242575042