Molecule SMILES: CCCC1COC1=O
Rotational constants A, B, C (GHz): 4.02317, 1.18915, 0.98333
Dipole moment mu (Debye): 3.8759
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1206.5022
Zero-point vibrational energy (Hartree): 0.153663
Internal energy at 0 K (Hartree): -384.975125
Internal energy at 298.15 K (Hartree): -384.966759
Enthalpy at 298.15 K (Hartree): -384.965815
Free energy at 298.15 K (Hartree): -385.008645
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1733.559500945
Atomization energy at 298.15 K (kcal/mol): -1744.3074750971
Atomization enthalpy at 298.15 K (kcal/mol): -1754.384014619
Atomization free energy at 298.15 K (kcal/mol): -1614.2097991811