Molecule SMILES: CN1CCC1C(N)=O
Rotational constants A, B, C (GHz): 3.31159, 1.58175, 1.31205
Dipole moment mu (Debye): 3.5624
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 994.7132
Zero-point vibrational energy (Hartree): 0.154172
Internal energy at 0 K (Hartree): -381.134961
Internal energy at 298.15 K (Hartree): -381.126504
Enthalpy at 298.15 K (Hartree): -381.12556
Free energy at 298.15 K (Hartree): -381.168063
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1672.98291963
Atomization energy at 298.15 K (kcal/mol): -1683.6731629541
Atomization enthalpy at 298.15 K (kcal/mol): -1693.749702476
Atomization free energy at 298.15 K (kcal/mol): -1553.0107289381