Molecule SMILES: O=CC1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.46903, 1.3742, 1.3025
Dipole moment mu (Debye): 3.5449
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1008.8907
Zero-point vibrational energy (Hartree): 0.13691
Internal energy at 0 K (Hartree): -421.797678
Internal energy at 298.15 K (Hartree): -421.790655
Enthalpy at 298.15 K (Hartree): -421.789711
Free energy at 298.15 K (Hartree): -421.829516
Heat capacity at 298.15 K (cal/mol K): 27.493
Atomization energy at 0 K (kcal/mol): -1718.7044803881
Atomization energy at 298.15 K (kcal/mol): -1729.407273892
Atomization enthalpy at 298.15 K (kcal/mol): -1738.8901899
Atomization free energy at 298.15 K (kcal/mol): -1602.5431518531