Molecule SMILES: CC1CC2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.23162, 1.87855, 1.20952
Dipole moment mu (Debye): 3.5969
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1076.5021
Zero-point vibrational energy (Hartree): 0.173248
Internal energy at 0 K (Hartree): -403.19265
Internal energy at 298.15 K (Hartree): -403.184467
Enthalpy at 298.15 K (Hartree): -403.183523
Free energy at 298.15 K (Hartree): -403.225535
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1953.9394067271
Atomization energy at 298.15 K (kcal/mol): -1966.579948023
Atomization enthalpy at 298.15 K (kcal/mol): -1977.841852046
Atomization free energy at 298.15 K (kcal/mol): -1818.32655421