Molecule SMILES: CC1C2CNC(=O)NC12
Rotational constants A, B, C (GHz): 2.64425, 1.46191, 1.32227
Dipole moment mu (Debye): 4.0102
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1062.8203
Zero-point vibrational energy (Hartree): 0.162196
Internal energy at 0 K (Hartree): -419.245783
Internal energy at 298.15 K (Hartree): -419.237384
Enthalpy at 298.15 K (Hartree): -419.23644
Free energy at 298.15 K (Hartree): -419.278875
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1838.6766710801
Atomization energy at 298.15 K (kcal/mol): -1850.2924901791
Atomization enthalpy at 298.15 K (kcal/mol): -1860.9613981971
Atomization free energy at 298.15 K (kcal/mol): -1709.5710868931