Molecule SMILES: CCc1coc(c1C)C
Rotational constants A, B, C (GHz): 2.83794, 1.19765, 0.9132
Dipole moment mu (Debye): 0.8117
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1358.362
Zero-point vibrational energy (Hartree): 0.181334
Internal energy at 0 K (Hartree): -387.142575
Internal energy at 298.15 K (Hartree): -387.13255
Enthalpy at 298.15 K (Hartree): -387.131606
Free energy at 298.15 K (Hartree): -387.177786
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -2071.1210648961
Atomization energy at 298.15 K (kcal/mol): -2083.494914867
Atomization enthalpy at 298.15 K (kcal/mol): -2095.349814895
Atomization free energy at 298.15 K (kcal/mol): -1930.5904243461