Molecule SMILES: c1c2c(n[nH]1)CCC2
Rotational constants A, B, C (GHz): 4.66275, 2.01167, 1.45415
Dipole moment mu (Debye): 1.9435
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 839.3617
Zero-point vibrational energy (Hartree): 0.135215
Internal energy at 0 K (Hartree): -342.816915
Internal energy at 298.15 K (Hartree): -342.810749
Enthalpy at 298.15 K (Hartree): -342.809805
Free energy at 298.15 K (Hartree): -342.847045
Heat capacity at 298.15 K (cal/mol K): 24.459
Atomization energy at 0 K (kcal/mol): -1610.424664893
Atomization energy at 298.15 K (kcal/mol): -1620.776053357
Atomization enthalpy at 298.15 K (kcal/mol): -1629.666600869
Atomization free energy at 298.15 K (kcal/mol): -1502.214502897