Molecule SMILES: CCC12CC3OC3C1O2
Rotational constants A, B, C (GHz): 3.89068, 1.23601, 1.11356
Dipole moment mu (Debye): 3.2504
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1150.0099
Zero-point vibrational energy (Hartree): 0.158869
Internal energy at 0 K (Hartree): -422.997926
Internal energy at 298.15 K (Hartree): -422.989938
Enthalpy at 298.15 K (Hartree): -422.988994
Free energy at 298.15 K (Hartree): -423.030529
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1844.0192827061
Atomization energy at 298.15 K (kcal/mol): -1855.8936355131
Atomization enthalpy at 298.15 K (kcal/mol): -1866.562543531
Atomization free energy at 298.15 K (kcal/mol): -1714.9670367841