Molecule SMILES: C1CNc2c1nc([nH]2)O
Rotational constants A, B, C (GHz): 4.70347, 1.23627, 0.99751
Dipole moment mu (Debye): 1.8604
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.1714
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1133.8881
Zero-point vibrational energy (Hartree): 0.128119
Internal energy at 0 K (Hartree): -434.092802
Internal energy at 298.15 K (Hartree): -434.085412
Enthalpy at 298.15 K (Hartree): -434.084468
Free energy at 298.15 K (Hartree): -434.124497
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1594.418165321
Atomization energy at 298.15 K (kcal/mol): -1604.00085526
Atomization enthalpy at 298.15 K (kcal/mol): -1612.890775263
Atomization free energy at 298.15 K (kcal/mol): -1484.1842868001