Molecule SMILES: Cc1c(n[nH]n1)CO
Rotational constants A, B, C (GHz): 3.278, 1.89045, 1.28901
Dipole moment mu (Debye): 0.9691
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 918.5736
Zero-point vibrational energy (Hartree): 0.120316
Internal energy at 0 K (Hartree): -395.987684
Internal energy at 298.15 K (Hartree): -395.979862
Enthalpy at 298.15 K (Hartree): -395.978918
Free energy at 298.15 K (Hartree): -396.020351
Heat capacity at 298.15 K (cal/mol K): 27.568
Atomization energy at 0 K (kcal/mol): -1432.303725207
Atomization energy at 298.15 K (kcal/mol): -1440.726151005
Atomization enthalpy at 298.15 K (kcal/mol): -1449.023702512
Atomization free energy at 298.15 K (kcal/mol): -1331.806903839