Molecule SMILES: CCC1OCC(C)C=C1
Rotational constants A, B, C (GHz): 3.09943, 1.06793, 0.9514
Dipole moment mu (Debye): 1.021
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1389.2756
Zero-point vibrational energy (Hartree): 0.206079
Internal energy at 0 K (Hartree): -388.309232
Internal energy at 298.15 K (Hartree): -388.299798
Enthalpy at 298.15 K (Hartree): -388.298853
Free energy at 298.15 K (Hartree): -388.343387
Heat capacity at 298.15 K (cal/mol K): 36.061
Atomization energy at 0 K (kcal/mol): -2175.3572123951
Atomization energy at 298.15 K (kcal/mol): -2189.879025673
Atomization enthalpy at 298.15 K (kcal/mol): -2202.919290202
Atomization free energy at 298.15 K (kcal/mol): -2020.792960569