Molecule SMILES: CC1CN(C1)C(=O)N
Rotational constants A, B, C (GHz): 5.01531, 1.26021, 1.07182
Dipole moment mu (Debye): 3.7661
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1116.6467
Zero-point vibrational energy (Hartree): 0.154573
Internal energy at 0 K (Hartree): -381.151475
Internal energy at 298.15 K (Hartree): -381.14301
Enthalpy at 298.15 K (Hartree): -381.142066
Free energy at 298.15 K (Hartree): -381.18477
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1683.345603256
Atomization energy at 298.15 K (kcal/mol): -1694.0308265081
Atomization enthalpy at 298.15 K (kcal/mol): -1704.10736603
Atomization free energy at 298.15 K (kcal/mol): -1563.4945218011