Molecule SMILES: C1CC2C=CCCOC12
Rotational constants A, B, C (GHz): 2.84178, 1.59839, 1.1531
Dipole moment mu (Debye): 1.0337
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1114.3064
Zero-point vibrational energy (Hartree): 0.184971
Internal energy at 0 K (Hartree): -387.080353
Internal energy at 298.15 K (Hartree): -387.072583
Enthalpy at 298.15 K (Hartree): -387.071639
Free energy at 298.15 K (Hartree): -387.112498
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -2032.0761998981
Atomization energy at 298.15 K (kcal/mol): -2045.8650826641
Atomization enthalpy at 298.15 K (kcal/mol): -2057.719982692
Atomization free energy at 298.15 K (kcal/mol): -1889.6216167541