Molecule SMILES: CC1CNC(=O)N(C)C1
Rotational constants A, B, C (GHz): 2.83165, 1.30823, 0.93242
Dipole moment mu (Debye): 4.0846
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1287.6758
Zero-point vibrational energy (Hartree): 0.18427
Internal energy at 0 K (Hartree): -420.4665
Internal energy at 298.15 K (Hartree): -420.457057
Enthalpy at 298.15 K (Hartree): -420.456113
Free energy at 298.15 K (Hartree): -420.500721
Heat capacity at 298.15 K (cal/mol K): 34.742
Atomization energy at 0 K (kcal/mol): -1976.835955119
Atomization energy at 298.15 K (kcal/mol): -1989.5737603101
Atomization enthalpy at 298.15 K (kcal/mol): -2001.428660338
Atomization free energy at 298.15 K (kcal/mol): -1835.067866821