Molecule SMILES: CC1CCCOC1=O
Rotational constants A, B, C (GHz): 2.92216, 2.10508, 1.31059
Dipole moment mu (Debye): 4.2778
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 945.3049
Zero-point vibrational energy (Hartree): 0.155078
Internal energy at 0 K (Hartree): -384.993545
Internal energy at 298.15 K (Hartree): -384.985841
Enthalpy at 298.15 K (Hartree): -384.984897
Free energy at 298.15 K (Hartree): -385.025793
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1745.118216725
Atomization energy at 298.15 K (kcal/mol): -1756.2816018351
Atomization enthalpy at 298.15 K (kcal/mol): -1766.358141357
Atomization free energy at 298.15 K (kcal/mol): -1624.9703235131