Molecule SMILES: COc1cnc(nn1)N
Rotational constants A, B, C (GHz): 5.1254, 1.09403, 0.90727
Dipole moment mu (Debye): 1.1025
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1228.5035
Zero-point vibrational energy (Hartree): 0.113693
Internal energy at 0 K (Hartree): -450.142546
Internal energy at 298.15 K (Hartree): -450.134555
Enthalpy at 298.15 K (Hartree): -450.133611
Free energy at 298.15 K (Hartree): -450.175145
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1477.028801673
Atomization energy at 298.15 K (kcal/mol): -1485.34517845
Atomization enthalpy at 298.15 K (kcal/mol): -1493.642102448
Atomization free energy at 298.15 K (kcal/mol): -1373.739565255