Molecule SMILES: CCC12OC(C1C)C2C
Rotational constants A, B, C (GHz): 1.89804, 1.57478, 1.13831
Dipole moment mu (Debye): 1.788
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1252.8971
Zero-point vibrational energy (Hartree): 0.203746
Internal energy at 0 K (Hartree): -388.240622
Internal energy at 298.15 K (Hartree): -388.230739
Enthalpy at 298.15 K (Hartree): -388.229795
Free energy at 298.15 K (Hartree): -388.275031
Heat capacity at 298.15 K (cal/mol K): 37.493
Atomization energy at 0 K (kcal/mol): -2132.303819905
Atomization energy at 298.15 K (kcal/mol): -2146.5438816421
Atomization enthalpy at 298.15 K (kcal/mol): -2159.58477368
Atomization free energy at 298.15 K (kcal/mol): -1977.898955365