Molecule SMILES: CCCC1(O)CCC1C
Rotational constants A, B, C (GHz): 2.34131, 0.98851, 0.93395
Dipole moment mu (Debye): 1.3126
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1502.8524
Zero-point vibrational energy (Hartree): 0.227425
Internal energy at 0 K (Hartree): -389.494221
Internal energy at 298.15 K (Hartree): -389.483534
Enthalpy at 298.15 K (Hartree): -389.48259
Free energy at 298.15 K (Hartree): -389.529582
Heat capacity at 298.15 K (cal/mol K): 40.45
Atomization energy at 0 K (kcal/mol): -2291.096854882
Atomization energy at 298.15 K (kcal/mol): -2306.6095048711
Atomization enthalpy at 298.15 K (kcal/mol): -2320.836388919
Atomization free energy at 298.15 K (kcal/mol): -2123.918417138