Molecule SMILES: CCC12COC(C1)C=C2
Rotational constants A, B, C (GHz): 3.17004, 1.3696, 1.27471
Dipole moment mu (Debye): 1.6396
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1107.0446
Zero-point vibrational energy (Hartree): 0.184232
Internal energy at 0 K (Hartree): -387.092984
Internal energy at 298.15 K (Hartree): -387.085069
Enthalpy at 298.15 K (Hartree): -387.084125
Free energy at 298.15 K (Hartree): -387.125168
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -2040.0022660771
Atomization energy at 298.15 K (kcal/mol): -2053.700160038
Atomization enthalpy at 298.15 K (kcal/mol): -2065.555060066
Atomization free energy at 298.15 K (kcal/mol): -1897.572155784