Molecule SMILES: CC1=C(CNC1=O)N
Rotational constants A, B, C (GHz): 3.08593, 2.08011, 1.26496
Dipole moment mu (Debye): 5.41
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 928.9661
Zero-point vibrational energy (Hartree): 0.131406
Internal energy at 0 K (Hartree): -379.983581
Internal energy at 298.15 K (Hartree): -379.975381
Enthalpy at 298.15 K (Hartree): -379.974437
Free energy at 298.15 K (Hartree): -380.016106
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1578.333227124
Atomization energy at 298.15 K (kcal/mol): -1587.4076347731
Atomization enthalpy at 298.15 K (kcal/mol): -1596.298182285
Atomization free energy at 298.15 K (kcal/mol): -1471.369925511