Molecule SMILES: c1c(=O)[nH]nc(n1)CO
Rotational constants A, B, C (GHz): 4.9864, 1.04368, 0.86768
Dipole moment mu (Debye): 3.0326
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1237.5481
Zero-point vibrational energy (Hartree): 0.101812
Internal energy at 0 K (Hartree): -470.019532
Internal energy at 298.15 K (Hartree): -470.011675
Enthalpy at 298.15 K (Hartree): -470.010731
Free energy at 298.15 K (Hartree): -470.052501
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1412.107348042
Atomization energy at 298.15 K (kcal/mol): -1419.6192582811
Atomization enthalpy at 298.15 K (kcal/mol): -1427.3231862741
Atomization free energy at 298.15 K (kcal/mol): -1315.787854087