Molecule SMILES: CC1CCC=CC2NC12
Rotational constants A, B, C (GHz): 2.34521, 1.62119, 1.19892
Dipole moment mu (Debye): 1.3252
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1143.7099
Zero-point vibrational energy (Hartree): 0.196882
Internal energy at 0 K (Hartree): -367.19648
Internal energy at 298.15 K (Hartree): -367.188077
Enthalpy at 298.15 K (Hartree): -367.187133
Free energy at 298.15 K (Hartree): -367.229121
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -2092.6759990461
Atomization energy at 298.15 K (kcal/mol): -2106.9562213591
Atomization enthalpy at 298.15 K (kcal/mol): -2119.404117392
Atomization free energy at 298.15 K (kcal/mol): -1943.7950962331