Molecule SMILES: CCC12CC3OC1C23O
Rotational constants A, B, C (GHz): 2.55788, 1.45307, 1.19647
Dipole moment mu (Debye): 0.9742
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1122.7056
Zero-point vibrational energy (Hartree): 0.158315
Internal energy at 0 K (Hartree): -422.954357
Internal energy at 298.15 K (Hartree): -422.945957
Enthalpy at 298.15 K (Hartree): -422.945012
Free energy at 298.15 K (Hartree): -422.987333
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1816.6793430851
Atomization energy at 298.15 K (kcal/mol): -1828.2951621841
Atomization enthalpy at 298.15 K (kcal/mol): -1838.9634426931
Atomization free energy at 298.15 K (kcal/mol): -1687.86115802