Molecule SMILES: Cc1cnc(nc1)CO
Rotational constants A, B, C (GHz): 4.73462, 0.99431, 0.87643
Dipole moment mu (Debye): 1.7472
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1334.6922
Zero-point vibrational energy (Hartree): 0.136311
Internal energy at 0 K (Hartree): -418.057925
Internal energy at 298.15 K (Hartree): -418.048957
Enthalpy at 298.15 K (Hartree): -418.048013
Free energy at 298.15 K (Hartree): -418.093892
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1721.1367052721
Atomization energy at 298.15 K (kcal/mol): -1730.618366262
Atomization enthalpy at 298.15 K (kcal/mol): -1740.10128227
Atomization free energy at 298.15 K (kcal/mol): -1607.206171232