Molecule SMILES: CC1(CO)CCOC1
Rotational constants A, B, C (GHz): 3.1764, 1.62374, 1.43725
Dipole moment mu (Debye): 1.7827
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 976.2071
Zero-point vibrational energy (Hartree): 0.177325
Internal energy at 0 K (Hartree): -386.143089
Internal energy at 298.15 K (Hartree): -386.134491
Enthalpy at 298.15 K (Hartree): -386.133547
Free energy at 298.15 K (Hartree): -386.176116
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1838.615802707
Atomization energy at 298.15 K (kcal/mol): -1850.995300259
Atomization enthalpy at 298.15 K (kcal/mol): -1862.2578317911
Atomization free energy at 298.15 K (kcal/mol): -1705.585777234