Molecule SMILES: CC12NC1C1(CO)NC21
Rotational constants A, B, C (GHz): 3.54903, 1.11299, 1.07865
Dipole moment mu (Debye): 2.588
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1213.9184
Zero-point vibrational energy (Hartree): 0.158237
Internal energy at 0 K (Hartree): -419.092918
Internal energy at 298.15 K (Hartree): -419.08422
Enthalpy at 298.15 K (Hartree): -419.083276
Free energy at 298.15 K (Hartree): -419.126111
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1742.752507795
Atomization energy at 298.15 K (kcal/mol): -1754.1807017031
Atomization enthalpy at 298.15 K (kcal/mol): -1764.849609721
Atomization free energy at 298.15 K (kcal/mol): -1613.710302017