Molecule SMILES: Cc1c2c(no1)CCN2
Rotational constants A, B, C (GHz): 3.22401, 1.52942, 1.06485
Dipole moment mu (Debye): 3.8865
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1107.2425
Zero-point vibrational energy (Hartree): 0.138167
Internal energy at 0 K (Hartree): -418.00258
Internal energy at 298.15 K (Hartree): -417.994876
Enthalpy at 298.15 K (Hartree): -417.993932
Free energy at 298.15 K (Hartree): -418.035019
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1686.4072196671
Atomization energy at 298.15 K (kcal/mol): -1696.682052033
Atomization enthalpy at 298.15 K (kcal/mol): -1706.164968041
Atomization free energy at 298.15 K (kcal/mol): -1570.262833875