Molecule SMILES: c1c(cn[nH]1)C=O
Rotational constants A, B, C (GHz): 8.33522, 1.99087, 1.60703
Dipole moment mu (Debye): 4.6533
Isotropic polarizability alpha (Bohr^3): 54.63
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 693.134
Zero-point vibrational energy (Hartree): 0.080839
Internal energy at 0 K (Hartree): -339.467091
Internal energy at 298.15 K (Hartree): -339.461501
Enthalpy at 298.15 K (Hartree): -339.460557
Free energy at 298.15 K (Hartree): -339.496633
Heat capacity at 298.15 K (cal/mol K): 19.854
Atomization energy at 0 K (kcal/mol): -1158.76439449
Atomization energy at 298.15 K (kcal/mol): -1165.0332094
Atomization enthalpy at 298.15 K (kcal/mol): -1170.959404396
Atomization free energy at 298.15 K (kcal/mol): -1085.798275479