Molecule SMILES: CC1N2CCC12C(N)=O
Rotational constants A, B, C (GHz): 2.71082, 1.28887, 1.21018
Dipole moment mu (Debye): 2.5972
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1144.2803
Zero-point vibrational energy (Hartree): 0.159869
Internal energy at 0 K (Hartree): -419.202078
Internal energy at 298.15 K (Hartree): -419.193278
Enthalpy at 298.15 K (Hartree): -419.192333
Free energy at 298.15 K (Hartree): -419.2355
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1811.251390235
Atomization energy at 298.15 K (kcal/mol): -1822.6155782251
Atomization enthalpy at 298.15 K (kcal/mol): -1833.283858734
Atomization free energy at 298.15 K (kcal/mol): -1682.3528840181