Molecule SMILES: CCC1=C2COC2CC1
Rotational constants A, B, C (GHz): 3.02759, 1.19663, 0.92917
Dipole moment mu (Debye): 1.9232
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1320.0108
Zero-point vibrational energy (Hartree): 0.183233
Internal energy at 0 K (Hartree): -387.066524
Internal energy at 298.15 K (Hartree): -387.057871
Enthalpy at 298.15 K (Hartree): -387.056927
Free energy at 298.15 K (Hartree): -387.100226
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -2023.3983779371
Atomization energy at 298.15 K (kcal/mol): -2036.633170256
Atomization enthalpy at 298.15 K (kcal/mol): -2048.488070284
Atomization free energy at 298.15 K (kcal/mol): -1881.9208263061