Molecule SMILES: CNc1c(ccn1C)O
Rotational constants A, B, C (GHz): 1.91855, 1.87123, 1.01183
Dipole moment mu (Debye): 0.5687
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1192.703
Zero-point vibrational energy (Hartree): 0.159026
Internal energy at 0 K (Hartree): -419.223044
Internal energy at 298.15 K (Hartree): -419.213118
Enthalpy at 298.15 K (Hartree): -419.212174
Free energy at 298.15 K (Hartree): -419.258481
Heat capacity at 298.15 K (cal/mol K): 35.352
Atomization energy at 0 K (kcal/mol): -1824.4077439291
Atomization energy at 298.15 K (kcal/mol): -1835.065356785
Atomization enthalpy at 298.15 K (kcal/mol): -1845.734264803
Atomization free energy at 298.15 K (kcal/mol): -1696.773668347