Molecule SMILES: CCC12OC(C)C1C2O
Rotational constants A, B, C (GHz): 2.74466, 1.24886, 1.09741
Dipole moment mu (Debye): 1.7331
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1240.0553
Zero-point vibrational energy (Hartree): 0.181081
Internal energy at 0 K (Hartree): -424.192029
Internal energy at 298.15 K (Hartree): -424.18263
Enthalpy at 298.15 K (Hartree): -424.181685
Free energy at 298.15 K (Hartree): -424.225931
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1965.4780422191
Atomization energy at 298.15 K (kcal/mol): -1978.2440853151
Atomization enthalpy at 298.15 K (kcal/mol): -1990.098357834
Atomization free energy at 298.15 K (kcal/mol): -1823.869968716