Molecule SMILES: Cn1cnc(c1O)CO
Rotational constants A, B, C (GHz): 3.02661, 1.36627, 0.96993
Dipole moment mu (Debye): 2.4586
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1184.3021
Zero-point vibrational energy (Hartree): 0.136952
Internal energy at 0 K (Hartree): -455.176029
Internal energy at 298.15 K (Hartree): -455.167168
Enthalpy at 298.15 K (Hartree): -455.166224
Free energy at 298.15 K (Hartree): -455.210126
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1658.572175445
Atomization energy at 298.15 K (kcal/mol): -1668.120352389
Atomization enthalpy at 298.15 K (kcal/mol): -1677.603268397
Atomization free energy at 298.15 K (kcal/mol): -1543.212175903