Molecule SMILES: CC1CC2CC=CC2O1
Rotational constants A, B, C (GHz): 2.57005, 1.56634, 1.45735
Dipole moment mu (Debye): 1.5675
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1044.5573
Zero-point vibrational energy (Hartree): 0.185062
Internal energy at 0 K (Hartree): -387.116494
Internal energy at 298.15 K (Hartree): -387.108592
Enthalpy at 298.15 K (Hartree): -387.107648
Free energy at 298.15 K (Hartree): -387.14916
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -2054.7550026671
Atomization energy at 298.15 K (kcal/mol): -2068.4610542451
Atomization enthalpy at 298.15 K (kcal/mol): -2080.315954273
Atomization free energy at 298.15 K (kcal/mol): -1912.6273517121