Molecule SMILES: CC1=CCC2(C)OC12
Rotational constants A, B, C (GHz): 4.21487, 1.6637, 1.39168
Dipole moment mu (Debye): 1.75
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 956.3828
Zero-point vibrational energy (Hartree): 0.15295
Internal energy at 0 K (Hartree): -347.809568
Internal energy at 298.15 K (Hartree): -347.80178
Enthalpy at 298.15 K (Hartree): -347.800836
Free energy at 298.15 K (Hartree): -347.841144
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1766.3468461951
Atomization energy at 298.15 K (kcal/mol): -1777.4581480581
Atomization enthalpy at 298.15 K (kcal/mol): -1787.53468758
Atomization free energy at 298.15 K (kcal/mol): -1646.033290607