Molecule SMILES: COC(C)C1=CCCC1
Rotational constants A, B, C (GHz): 3.3418, 0.89654, 0.87992
Dipole moment mu (Debye): 0.9328
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1507.5125
Zero-point vibrational energy (Hartree): 0.20509
Internal energy at 0 K (Hartree): -388.300796
Internal energy at 298.15 K (Hartree): -388.290695
Enthalpy at 298.15 K (Hartree): -388.28975
Free energy at 298.15 K (Hartree): -388.336595
Heat capacity at 298.15 K (cal/mol K): 36.644
Atomization energy at 0 K (kcal/mol): -2170.063546471
Atomization energy at 298.15 K (kcal/mol): -2184.1668112461
Atomization enthalpy at 298.15 K (kcal/mol): -2197.207075775
Atomization free energy at 298.15 K (kcal/mol): -2016.5309194411