Molecule SMILES: CCC1=CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.62471, 1.23981, 1.19623
Dipole moment mu (Debye): 1.8484
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1138.5618
Zero-point vibrational energy (Hartree): 0.160123
Internal energy at 0 K (Hartree): -385.866908
Internal energy at 298.15 K (Hartree): -385.8592
Enthalpy at 298.15 K (Hartree): -385.858256
Free energy at 298.15 K (Hartree): -385.899252
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1898.4801613071
Atomization energy at 298.15 K (kcal/mol): -1910.5308441431
Atomization enthalpy at 298.15 K (kcal/mol): -1921.199752161
Atomization free energy at 298.15 K (kcal/mol): -1769.521414226