Molecule SMILES: CCC1COC(=O)C1
Rotational constants A, B, C (GHz): 5.67667, 1.1698, 1.01451
Dipole moment mu (Debye): 4.5866
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1153.4712
Zero-point vibrational energy (Hartree): 0.154626
Internal energy at 0 K (Hartree): -384.997383
Internal energy at 298.15 K (Hartree): -384.989478
Enthalpy at 298.15 K (Hartree): -384.988534
Free energy at 298.15 K (Hartree): -385.029961
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1747.5265962671
Atomization energy at 298.15 K (kcal/mol): -1758.5638520681
Atomization enthalpy at 298.15 K (kcal/mol): -1768.64039159
Atomization free energy at 298.15 K (kcal/mol): -1627.5857810251