Molecule SMILES: Cc1c(n(cn1)C)CO
Rotational constants A, B, C (GHz): 2.12827, 1.64512, 0.99423
Dipole moment mu (Debye): 1.9787
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1209.0873
Zero-point vibrational energy (Hartree): 0.159758
Internal energy at 0 K (Hartree): -419.249006
Internal energy at 298.15 K (Hartree): -419.2395
Enthalpy at 298.15 K (Hartree): -419.238556
Free energy at 298.15 K (Hartree): -419.283523
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1840.699132587
Atomization energy at 298.15 K (kcal/mol): -1851.6202992231
Atomization enthalpy at 298.15 K (kcal/mol): -1862.289207241
Atomization free energy at 298.15 K (kcal/mol): -1712.487748725