Molecule SMILES: CC1CC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.45468, 1.51399, 1.41411
Dipole moment mu (Debye): 1.993
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1001.404
Zero-point vibrational energy (Hartree): 0.159033
Internal energy at 0 K (Hartree): -385.755931
Internal energy at 298.15 K (Hartree): -385.748605
Enthalpy at 298.15 K (Hartree): -385.74766
Free energy at 298.15 K (Hartree): -385.787093
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1828.841095014
Atomization energy at 298.15 K (kcal/mol): -1841.1314862881
Atomization enthalpy at 298.15 K (kcal/mol): -1851.799766797
Atomization free energy at 298.15 K (kcal/mol): -1699.1406322951