Molecule SMILES: C1CC(=O)CCOC1
Rotational constants A, B, C (GHz): 3.23707, 1.88352, 1.33062
Dipole moment mu (Debye): 2.1733
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 933.4459
Zero-point vibrational energy (Hartree): 0.155299
Internal energy at 0 K (Hartree): -384.962148
Internal energy at 298.15 K (Hartree): -384.954639
Enthalpy at 298.15 K (Hartree): -384.953695
Free energy at 298.15 K (Hartree): -384.994214
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1725.4163166521
Atomization energy at 298.15 K (kcal/mol): -1736.7020660171
Atomization enthalpy at 298.15 K (kcal/mol): -1746.778605539
Atomization free energy at 298.15 K (kcal/mol): -1605.154216802