Molecule SMILES: CC1CC=CC(C)CO1
Rotational constants A, B, C (GHz): 2.54521, 1.33001, 1.03632
Dipole moment mu (Debye): 0.8662
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1279.2265
Zero-point vibrational energy (Hartree): 0.206354
Internal energy at 0 K (Hartree): -388.303538
Internal energy at 298.15 K (Hartree): -388.294212
Enthalpy at 298.15 K (Hartree): -388.293268
Free energy at 298.15 K (Hartree): -388.337377
Heat capacity at 298.15 K (cal/mol K): 36.024
Atomization energy at 0 K (kcal/mol): -2171.7841761491
Atomization energy at 298.15 K (kcal/mol): -2186.3737603991
Atomization enthalpy at 298.15 K (kcal/mol): -2199.414652437
Atomization free energy at 298.15 K (kcal/mol): -2017.0216314791