Molecule SMILES: COC1CCC=CC1O
Rotational constants A, B, C (GHz): 2.67724, 1.29796, 1.038
Dipole moment mu (Debye): 2.1654
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1236.6678
Zero-point vibrational energy (Hartree): 0.183108
Internal energy at 0 K (Hartree): -424.229794
Internal energy at 298.15 K (Hartree): -424.220707
Enthalpy at 298.15 K (Hartree): -424.219763
Free energy at 298.15 K (Hartree): -424.263712
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1989.1759196041
Atomization energy at 298.15 K (kcal/mol): -2002.137745508
Atomization enthalpy at 298.15 K (kcal/mol): -2013.992645536
Atomization free energy at 298.15 K (kcal/mol): -1847.577886245