Molecule SMILES: CC1=CCCC2(C)OC12
Rotational constants A, B, C (GHz): 2.57504, 1.48449, 1.10759
Dipole moment mu (Debye): 1.6843
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1191.99
Zero-point vibrational energy (Hartree): 0.182365
Internal energy at 0 K (Hartree): -387.106283
Internal energy at 298.15 K (Hartree): -387.097486
Enthalpy at 298.15 K (Hartree): -387.096542
Free energy at 298.15 K (Hartree): -387.139131
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -2048.3475082681
Atomization energy at 298.15 K (kcal/mol): -2061.4919392911
Atomization enthalpy at 298.15 K (kcal/mol): -2073.346839319
Atomization free energy at 298.15 K (kcal/mol): -1906.3340639511