Molecule SMILES: CCN(C)C1CNC1=O
Rotational constants A, B, C (GHz): 3.03773, 1.03176, 0.92982
Dipole moment mu (Debye): 2.8607
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1370.0701
Zero-point vibrational energy (Hartree): 0.181946
Internal energy at 0 K (Hartree): -420.411252
Internal energy at 298.15 K (Hartree): -420.401254
Enthalpy at 298.15 K (Hartree): -420.400309
Free energy at 298.15 K (Hartree): -420.446754
Heat capacity at 298.15 K (cal/mol K): 35.967
Atomization energy at 0 K (kcal/mol): -1942.167337887
Atomization energy at 298.15 K (kcal/mol): -1954.556875583
Atomization enthalpy at 298.15 K (kcal/mol): -1966.411148102
Atomization free energy at 298.15 K (kcal/mol): -1801.203088618