Molecule SMILES: CCC1(C)C2OC1C=C2
Rotational constants A, B, C (GHz): 3.04963, 1.40954, 1.24737
Dipole moment mu (Debye): 1.7495
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1114.5382
Zero-point vibrational energy (Hartree): 0.181918
Internal energy at 0 K (Hartree): -387.043917
Internal energy at 298.15 K (Hartree): -387.035386
Enthalpy at 298.15 K (Hartree): -387.034441
Free energy at 298.15 K (Hartree): -387.076667
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -2009.2122819741
Atomization energy at 298.15 K (kcal/mol): -2022.5236303911
Atomization enthalpy at 298.15 K (kcal/mol): -2034.37790291
Atomization free energy at 298.15 K (kcal/mol): -1867.137341775