Molecule SMILES: CC1=CCNC(=O)N1C
Rotational constants A, B, C (GHz): 2.19863, 1.84874, 1.02801
Dipole moment mu (Debye): 3.1386
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1157.1508
Zero-point vibrational energy (Hartree): 0.160674
Internal energy at 0 K (Hartree): -419.266595
Internal energy at 298.15 K (Hartree): -419.257525
Enthalpy at 298.15 K (Hartree): -419.256581
Free energy at 298.15 K (Hartree): -419.300803
Heat capacity at 298.15 K (cal/mol K): 33.229
Atomization energy at 0 K (kcal/mol): -1851.736388388
Atomization energy at 298.15 K (kcal/mol): -1862.931148948
Atomization enthalpy at 298.15 K (kcal/mol): -1873.600056966
Atomization free energy at 298.15 K (kcal/mol): -1723.331104245