Molecule SMILES: CCC1=C(C)CC2OC12
Rotational constants A, B, C (GHz): 2.17583, 1.48317, 1.00595
Dipole moment mu (Debye): 1.9721
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1267.4463
Zero-point vibrational energy (Hartree): 0.181802
Internal energy at 0 K (Hartree): -387.094492
Internal energy at 298.15 K (Hartree): -387.085328
Enthalpy at 298.15 K (Hartree): -387.084384
Free energy at 298.15 K (Hartree): -387.128574
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -2040.9485496491
Atomization energy at 298.15 K (kcal/mol): -2053.8626848691
Atomization enthalpy at 298.15 K (kcal/mol): -2065.717584897
Atomization free energy at 298.15 K (kcal/mol): -1899.7094514381