Molecule SMILES: c1c(c(c(o1)N)N)C=O
Rotational constants A, B, C (GHz): 3.33272, 1.21827, 0.89768
Dipole moment mu (Debye): 4.1092
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1212.9045
Zero-point vibrational energy (Hartree): 0.113211
Internal energy at 0 K (Hartree): -453.974823
Internal energy at 298.15 K (Hartree): -453.966352
Enthalpy at 298.15 K (Hartree): -453.965408
Free energy at 298.15 K (Hartree): -454.007766
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1532.656219505
Atomization energy at 298.15 K (kcal/mol): -1540.672019471
Atomization enthalpy at 298.15 K (kcal/mol): -1548.968943469
Atomization free energy at 298.15 K (kcal/mol): -1429.943036349