Molecule SMILES: CN(C)C(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.55063, 1.28144, 1.09634
Dipole moment mu (Debye): 2.5202
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1235.3932
Zero-point vibrational energy (Hartree): 0.181269
Internal energy at 0 K (Hartree): -420.406878
Internal energy at 298.15 K (Hartree): -420.396493
Enthalpy at 298.15 K (Hartree): -420.395549
Free energy at 298.15 K (Hartree): -420.442255
Heat capacity at 298.15 K (cal/mol K): 37.205
Atomization energy at 0 K (kcal/mol): -1939.422613521
Atomization energy at 298.15 K (kcal/mol): -1951.569305234
Atomization enthalpy at 298.15 K (kcal/mol): -1963.424205262
Atomization free energy at 298.15 K (kcal/mol): -1798.379925627