Molecule SMILES: CC1COCC(CO)O1
Rotational constants A, B, C (GHz): 2.37331, 1.28785, 0.88502
Dipole moment mu (Debye): 1.7688
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1334.1429
Zero-point vibrational energy (Hartree): 0.182834
Internal energy at 0 K (Hartree): -461.361937
Internal energy at 298.15 K (Hartree): -461.352828
Enthalpy at 298.15 K (Hartree): -461.351884
Free energy at 298.15 K (Hartree): -461.395667
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -1935.4209886281
Atomization energy at 298.15 K (kcal/mol): -1948.368381825
Atomization enthalpy at 298.15 K (kcal/mol): -1960.223281853
Atomization free energy at 298.15 K (kcal/mol): -1793.4489599051