Molecule SMILES: CC1CCCCOC1=O
Rotational constants A, B, C (GHz): 2.20172, 1.59284, 1.20421
Dipole moment mu (Debye): 2.7719
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1144.1633
Zero-point vibrational energy (Hartree): 0.183773
Internal energy at 0 K (Hartree): -424.270065
Internal energy at 298.15 K (Hartree): -424.261277
Enthalpy at 298.15 K (Hartree): -424.260333
Free energy at 298.15 K (Hartree): -424.303521
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -2014.4463345431
Atomization energy at 298.15 K (kcal/mol): -2027.5957856381
Atomization enthalpy at 298.15 K (kcal/mol): -2039.450685666
Atomization free energy at 298.15 K (kcal/mol): -1872.5583920261