Molecule SMILES: COC(C)C1CCC=C1
Rotational constants A, B, C (GHz): 2.95207, 1.07543, 0.87578
Dipole moment mu (Debye): 0.9965
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1421.2626
Zero-point vibrational energy (Hartree): 0.205255
Internal energy at 0 K (Hartree): -388.297611
Internal energy at 298.15 K (Hartree): -388.287698
Enthalpy at 298.15 K (Hartree): -388.286754
Free energy at 298.15 K (Hartree): -388.333159
Heat capacity at 298.15 K (cal/mol K): 36.392
Atomization energy at 0 K (kcal/mol): -2168.0649303061
Atomization energy at 298.15 K (kcal/mol): -2182.2861667731
Atomization enthalpy at 298.15 K (kcal/mol): -2195.327058811
Atomization free energy at 298.15 K (kcal/mol): -2014.3747985171