Molecule SMILES: CC1COCCC=C1
Rotational constants A, B, C (GHz): 2.77682, 2.06292, 1.46347
Dipole moment mu (Debye): 0.9661
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 945.1832
Zero-point vibrational energy (Hartree): 0.178774
Internal energy at 0 K (Hartree): -349.009645
Internal energy at 298.15 K (Hartree): -349.001805
Enthalpy at 298.15 K (Hartree): -349.000861
Free energy at 298.15 K (Hartree): -349.041647
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1891.554344474
Atomization energy at 298.15 K (kcal/mol): -1904.410121357
Atomization enthalpy at 298.15 K (kcal/mol): -1915.672652889
Atomization free energy at 298.15 K (kcal/mol): -1758.137145948