Molecule SMILES: CC1CCC(C)N=CO1
Rotational constants A, B, C (GHz): 2.66807, 1.32056, 1.0623
Dipole moment mu (Debye): 2.2332
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1243.3163
Zero-point vibrational energy (Hartree): 0.194849
Internal energy at 0 K (Hartree): -404.366933
Internal energy at 298.15 K (Hartree): -404.357787
Enthalpy at 298.15 K (Hartree): -404.356842
Free energy at 298.15 K (Hartree): -404.40087
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -2062.9609378601
Atomization energy at 298.15 K (kcal/mol): -2076.774293477
Atomization enthalpy at 298.15 K (kcal/mol): -2089.221562001
Atomization free energy at 298.15 K (kcal/mol): -1914.6372630391