Molecule SMILES: CC1C2CCOC1C=C2
Rotational constants A, B, C (GHz): 2.16929, 1.89031, 1.77376
Dipole moment mu (Debye): 1.3973
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 966.1812
Zero-point vibrational energy (Hartree): 0.1859
Internal energy at 0 K (Hartree): -387.100879
Internal energy at 298.15 K (Hartree): -387.093443
Enthalpy at 298.15 K (Hartree): -387.092498
Free energy at 298.15 K (Hartree): -387.132121
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -2044.9564496321
Atomization energy at 298.15 K (kcal/mol): -2058.9549204041
Atomization enthalpy at 298.15 K (kcal/mol): -2070.809192923
Atomization free energy at 298.15 K (kcal/mol): -1901.935225861