Molecule SMILES: c1c2n(nn1)CCC2
Rotational constants A, B, C (GHz): 4.85861, 2.09722, 1.51699
Dipole moment mu (Debye): 5.3485
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 799.1679
Zero-point vibrational energy (Hartree): 0.123406
Internal energy at 0 K (Hartree): -358.855465
Internal energy at 298.15 K (Hartree): -358.849531
Enthalpy at 298.15 K (Hartree): -358.848587
Free energy at 298.15 K (Hartree): -358.885577
Heat capacity at 298.15 K (cal/mol K): 22.68
Atomization energy at 0 K (kcal/mol): -1486.010965499
Atomization energy at 298.15 K (kcal/mol): -1495.618755798
Atomization enthalpy at 298.15 K (kcal/mol): -1503.916307305
Atomization free energy at 298.15 K (kcal/mol): -1384.166882308