Molecule SMILES: CC1CN(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.26386, 1.85577, 1.36578
Dipole moment mu (Debye): 3.9038
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 951.0907
Zero-point vibrational energy (Hartree): 0.155409
Internal energy at 0 K (Hartree): -381.180141
Internal energy at 298.15 K (Hartree): -381.171998
Enthalpy at 298.15 K (Hartree): -381.171054
Free energy at 298.15 K (Hartree): -381.212526
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1701.33377625
Atomization energy at 298.15 K (kcal/mol): -1712.2210574
Atomization enthalpy at 298.15 K (kcal/mol): -1722.297596922
Atomization free energy at 298.15 K (kcal/mol): -1580.9116616051