Molecule SMILES: OCC1CC1COC=O
Rotational constants A, B, C (GHz): 4.34716, 0.63614, 0.63197
Dipole moment mu (Debye): 2.7264
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1772.3877
Zero-point vibrational energy (Hartree): 0.157685
Internal energy at 0 K (Hartree): -460.158958
Internal energy at 298.15 K (Hartree): -460.149178
Enthalpy at 298.15 K (Hartree): -460.148234
Free energy at 298.15 K (Hartree): -460.195141
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1808.3924592311
Atomization energy at 298.15 K (kcal/mol): -1819.141688401
Atomization enthalpy at 298.15 K (kcal/mol): -1829.810596419
Atomization free energy at 298.15 K (kcal/mol): -1681.330671857