Molecule SMILES: CC1CC=CCC1(C)O
Rotational constants A, B, C (GHz): 2.12747, 1.65764, 1.19881
Dipole moment mu (Debye): 1.177
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1160.1693
Zero-point vibrational energy (Hartree): 0.205538
Internal energy at 0 K (Hartree): -388.317296
Internal energy at 298.15 K (Hartree): -388.307862
Enthalpy at 298.15 K (Hartree): -388.306918
Free energy at 298.15 K (Hartree): -388.350446
Heat capacity at 298.15 K (cal/mol K): 37.656
Atomization energy at 0 K (kcal/mol): -2180.4174449711
Atomization energy at 298.15 K (kcal/mol): -2194.9392582491
Atomization enthalpy at 298.15 K (kcal/mol): -2207.980150287
Atomization free energy at 298.15 K (kcal/mol): -2025.2225466