Molecule SMILES: CCC1(CC1)N=COC
Rotational constants A, B, C (GHz): 2.76155, 0.88263, 0.74259
Dipole moment mu (Debye): 2.8515
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1641.5406
Zero-point vibrational energy (Hartree): 0.191475
Internal energy at 0 K (Hartree): -404.33092
Internal energy at 298.15 K (Hartree): -404.320228
Enthalpy at 298.15 K (Hartree): -404.319284
Free energy at 298.15 K (Hartree): -404.367843
Heat capacity at 298.15 K (cal/mol K): 37.885
Atomization energy at 0 K (kcal/mol): -2040.362456243
Atomization energy at 298.15 K (kcal/mol): -2053.205682946
Atomization enthalpy at 298.15 K (kcal/mol): -2065.653578979
Atomization free energy at 298.15 K (kcal/mol): -1893.9125232961