Molecule SMILES: CCC1C=CC2COC12
Rotational constants A, B, C (GHz): 3.17083, 1.28166, 1.04311
Dipole moment mu (Debye): 1.4418
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1227.1645
Zero-point vibrational energy (Hartree): 0.183927
Internal energy at 0 K (Hartree): -387.086342
Internal energy at 298.15 K (Hartree): -387.078009
Enthalpy at 298.15 K (Hartree): -387.077065
Free energy at 298.15 K (Hartree): -387.119533
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -2035.8343512991
Atomization energy at 298.15 K (kcal/mol): -2049.2699464981
Atomization enthalpy at 298.15 K (kcal/mol): -2061.124846526
Atomization free energy at 298.15 K (kcal/mol): -1894.0361425691