Molecule SMILES: CCN1CC1C(N)=O
Rotational constants A, B, C (GHz): 4.06305, 1.27079, 1.16027
Dipole moment mu (Debye): 2.7006
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1103.0123
Zero-point vibrational energy (Hartree): 0.153126
Internal energy at 0 K (Hartree): -381.12761
Internal energy at 298.15 K (Hartree): -381.118638
Enthalpy at 298.15 K (Hartree): -381.117693
Free energy at 298.15 K (Hartree): -381.161443
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1668.370100971
Atomization energy at 298.15 K (kcal/mol): -1678.73717716
Atomization enthalpy at 298.15 K (kcal/mol): -1688.813089173
Atomization free energy at 298.15 K (kcal/mol): -1548.8566193581