Molecule SMILES: c1c([nH]nn1)CO
Rotational constants A, B, C (GHz): 7.82435, 1.93953, 1.57904
Dipole moment mu (Debye): 5.8627
Isotropic polarizability alpha (Bohr^3): 51.83
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 719.9692
Zero-point vibrational energy (Hartree): 0.091607
Internal energy at 0 K (Hartree): -356.680129
Internal energy at 298.15 K (Hartree): -356.673745
Enthalpy at 298.15 K (Hartree): -356.672801
Free energy at 298.15 K (Hartree): -356.711319
Heat capacity at 298.15 K (cal/mol K): 21.885
Atomization energy at 0 K (kcal/mol): -1143.5008655741
Atomization energy at 298.15 K (kcal/mol): -1150.159363573
Atomization enthalpy at 298.15 K (kcal/mol): -1156.678554574
Atomization free energy at 298.15 K (kcal/mol): -1064.5752935901