Molecule SMILES: CC12OC(C=C1)C2(C)O
Rotational constants A, B, C (GHz): 2.15564, 1.94495, 1.60062
Dipole moment mu (Debye): 3.234
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 969.753
Zero-point vibrational energy (Hartree): 0.156549
Internal energy at 0 K (Hartree): -422.983703
Internal energy at 298.15 K (Hartree): -422.974793
Enthalpy at 298.15 K (Hartree): -422.973849
Free energy at 298.15 K (Hartree): -423.0169
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -1835.0942221991
Atomization energy at 298.15 K (kcal/mol): -1846.390011708
Atomization enthalpy at 298.15 K (kcal/mol): -1857.058919726
Atomization free energy at 298.15 K (kcal/mol): -1706.4147166231