Molecule SMILES: c1c2c([nH]c1O)CCN2
Rotational constants A, B, C (GHz): 4.68266, 1.19413, 0.9684
Dipole moment mu (Debye): 1.1927
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.1553
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1174.5814
Zero-point vibrational energy (Hartree): 0.139082
Internal energy at 0 K (Hartree): -418.026701
Internal energy at 298.15 K (Hartree): -418.018947
Enthalpy at 298.15 K (Hartree): -418.018003
Free energy at 298.15 K (Hartree): -418.058613
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1701.5433642561
Atomization energy at 298.15 K (kcal/mol): -1711.7868211721
Atomization enthalpy at 298.15 K (kcal/mol): -1721.26973718
Atomization free energy at 298.15 K (kcal/mol): -1585.068281221