Molecule SMILES: CC1OC2CC2CC=C1
Rotational constants A, B, C (GHz): 2.67174, 1.53863, 1.09608
Dipole moment mu (Debye): 0.9572
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1166.5215
Zero-point vibrational energy (Hartree): 0.183633
Internal energy at 0 K (Hartree): -387.080403
Internal energy at 298.15 K (Hartree): -387.072179
Enthalpy at 298.15 K (Hartree): -387.071234
Free energy at 298.15 K (Hartree): -387.11288
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -2032.107575348
Atomization energy at 298.15 K (kcal/mol): -2045.611569028
Atomization enthalpy at 298.15 K (kcal/mol): -2057.465841547
Atomization free energy at 298.15 K (kcal/mol): -1889.861325192