Molecule SMILES: CC1(CN(C(=O)N1)C)C
Rotational constants A, B, C (GHz): 2.72066, 1.29836, 1.10027
Dipole moment mu (Debye): 3.9284
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1219.743
Zero-point vibrational energy (Hartree): 0.182775
Internal energy at 0 K (Hartree): -420.472868
Internal energy at 298.15 K (Hartree): -420.463324
Enthalpy at 298.15 K (Hartree): -420.46238
Free energy at 298.15 K (Hartree): -420.506661
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -1980.831932431
Atomization energy at 298.15 K (kcal/mol): -1993.5063592131
Atomization enthalpy at 298.15 K (kcal/mol): -2005.361259241
Atomization free energy at 298.15 K (kcal/mol): -1838.7952702811