Molecule SMILES: CC1CCC=C1CCO
Rotational constants A, B, C (GHz): 2.88048, 0.95057, 0.77639
Dipole moment mu (Debye): 1.2602
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1540.7962
Zero-point vibrational energy (Hartree): 0.205799
Internal energy at 0 K (Hartree): -388.306749
Internal energy at 298.15 K (Hartree): -388.296779
Enthalpy at 298.15 K (Hartree): -388.295835
Free energy at 298.15 K (Hartree): -388.342042
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -2173.7991075481
Atomization energy at 298.15 K (kcal/mol): -2187.9845760021
Atomization enthalpy at 298.15 K (kcal/mol): -2201.02546804
Atomization free energy at 298.15 K (kcal/mol): -2019.9489609641