Molecule SMILES: CC1CN(C1)C(=O)NC
Rotational constants A, B, C (GHz): 4.36011, 0.86621, 0.76008
Dipole moment mu (Debye): 3.7615
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1560.7573
Zero-point vibrational energy (Hartree): 0.182349
Internal energy at 0 K (Hartree): -420.434479
Internal energy at 298.15 K (Hartree): -420.424268
Enthalpy at 298.15 K (Hartree): -420.423324
Free energy at 298.15 K (Hartree): -420.470664
Heat capacity at 298.15 K (cal/mol K): 35.777
Atomization energy at 0 K (kcal/mol): -1956.74248943
Atomization energy at 298.15 K (kcal/mol): -1968.998367709
Atomization enthalpy at 298.15 K (kcal/mol): -1980.853267737
Atomization free energy at 298.15 K (kcal/mol): -1816.206828808