Molecule SMILES: COC12CC1(C)CC=C2
Rotational constants A, B, C (GHz): 2.48955, 1.5732, 1.16744
Dipole moment mu (Debye): 0.928
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1148.766
Zero-point vibrational energy (Hartree): 0.181527
Internal energy at 0 K (Hartree): -387.081071
Internal energy at 298.15 K (Hartree): -387.072019
Enthalpy at 298.15 K (Hartree): -387.071075
Free energy at 298.15 K (Hartree): -387.1144
Heat capacity at 298.15 K (cal/mol K): 34.809
Atomization energy at 0 K (kcal/mol): -2032.5267513601
Atomization energy at 298.15 K (kcal/mol): -2045.511167588
Atomization enthalpy at 298.15 K (kcal/mol): -2057.366067616
Atomization free energy at 298.15 K (kcal/mol): -1890.815138872