Molecule SMILES: c1cnc(nc1CO)O
Rotational constants A, B, C (GHz): 3.86455, 1.14274, 0.88682
Dipole moment mu (Debye): 1.893
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1226.4145
Zero-point vibrational energy (Hartree): 0.114329
Internal energy at 0 K (Hartree): -454.00762
Internal energy at 298.15 K (Hartree): -453.999796
Enthalpy at 298.15 K (Hartree): -453.998852
Free energy at 298.15 K (Hartree): -454.04046
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1553.236632178
Atomization energy at 298.15 K (kcal/mol): -1561.6584304671
Atomization enthalpy at 298.15 K (kcal/mol): -1569.9553544651
Atomization free energy at 298.15 K (kcal/mol): -1450.458815595