Molecule SMILES: O=C1OC2C3CCC3C12
Rotational constants A, B, C (GHz): 2.9975, 1.67418, 1.51804
Dipole moment mu (Debye): 4.0217
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 927.7259
Zero-point vibrational energy (Hartree): 0.137906
Internal energy at 0 K (Hartree): -421.815456
Internal energy at 298.15 K (Hartree): -421.808722
Enthalpy at 298.15 K (Hartree): -421.807777
Free energy at 298.15 K (Hartree): -421.846747
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1729.86033539
Atomization energy at 298.15 K (kcal/mol): -1740.744478995
Atomization enthalpy at 298.15 K (kcal/mol): -1750.226767494
Atomization free energy at 298.15 K (kcal/mol): -1613.355759432