Molecule SMILES: COC1C=CCC1(C)C
Rotational constants A, B, C (GHz): 2.21546, 1.45159, 1.11272
Dipole moment mu (Debye): 1.0291
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1241.4037
Zero-point vibrational energy (Hartree): 0.204499
Internal energy at 0 K (Hartree): -388.297881
Internal energy at 298.15 K (Hartree): -388.288057
Enthalpy at 298.15 K (Hartree): -388.287113
Free energy at 298.15 K (Hartree): -388.332123
Heat capacity at 298.15 K (cal/mol K): 37.454
Atomization energy at 0 K (kcal/mol): -2168.2343577361
Atomization energy at 298.15 K (kcal/mol): -2182.5114425041
Atomization enthalpy at 298.15 K (kcal/mol): -2195.552334542
Atomization free energy at 298.15 K (kcal/mol): -2013.7246991931