Molecule SMILES: c1c2c([nH]n1)CCN2
Rotational constants A, B, C (GHz): 4.88088, 2.03031, 1.47145
Dipole moment mu (Debye): 2.9775
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 812.6564
Zero-point vibrational energy (Hartree): 0.124074
Internal energy at 0 K (Hartree): -358.848036
Internal energy at 298.15 K (Hartree): -358.841952
Enthalpy at 298.15 K (Hartree): -358.841008
Free energy at 298.15 K (Hartree): -358.878099
Heat capacity at 298.15 K (cal/mol K): 23.806
Atomization energy at 0 K (kcal/mol): -1481.349201138
Atomization energy at 298.15 K (kcal/mol): -1490.862865087
Atomization enthalpy at 298.15 K (kcal/mol): -1499.160416594
Atomization free energy at 298.15 K (kcal/mol): -1379.4743700061