Molecule SMILES: c1c[nH]c2c1NCC2=O
Rotational constants A, B, C (GHz): 3.17898, 1.68294, 1.11003
Dipole moment mu (Debye): 3.5475
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1016.4045
Zero-point vibrational energy (Hartree): 0.116415
Internal energy at 0 K (Hartree): -416.863934
Internal energy at 298.15 K (Hartree): -416.857097
Enthalpy at 298.15 K (Hartree): -416.856153
Free energy at 298.15 K (Hartree): -416.895068
Heat capacity at 298.15 K (cal/mol K): 27.071
Atomization energy at 0 K (kcal/mol): -1599.748226767
Atomization energy at 298.15 K (kcal/mol): -1608.7900039481
Atomization enthalpy at 298.15 K (kcal/mol): -1617.086927946
Atomization free energy at 298.15 K (kcal/mol): -1496.155903502