Molecule SMILES: CCC1=CC2OC2C1C
Rotational constants A, B, C (GHz): 2.91613, 1.28528, 1.02503
Dipole moment mu (Debye): 2.0184
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1242.5314
Zero-point vibrational energy (Hartree): 0.182246
Internal energy at 0 K (Hartree): -387.089281
Internal energy at 298.15 K (Hartree): -387.080349
Enthalpy at 298.15 K (Hartree): -387.079405
Free energy at 298.15 K (Hartree): -387.12291
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -2037.6786002501
Atomization energy at 298.15 K (kcal/mol): -2050.7383175581
Atomization enthalpy at 298.15 K (kcal/mol): -2062.593217586
Atomization free energy at 298.15 K (kcal/mol): -1896.155240462