Molecule SMILES: CC1C2C1C1C(C)OC21
Rotational constants A, B, C (GHz): 2.84434, 1.41455, 1.207
Dipole moment mu (Debye): 1.6388
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1144.0708
Zero-point vibrational energy (Hartree): 0.182592
Internal energy at 0 K (Hartree): -387.034903
Internal energy at 298.15 K (Hartree): -387.026619
Enthalpy at 298.15 K (Hartree): -387.025674
Free energy at 298.15 K (Hartree): -387.067296
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -2003.5559158481
Atomization energy at 298.15 K (kcal/mol): -2017.0222589881
Atomization enthalpy at 298.15 K (kcal/mol): -2028.876531507
Atomization free energy at 298.15 K (kcal/mol): -1861.2569549361