Molecule SMILES: c1c2c(no1)CCN2
Rotational constants A, B, C (GHz): 4.87763, 2.05986, 1.48834
Dipole moment mu (Debye): 4.0129
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 792.8519
Zero-point vibrational energy (Hartree): 0.110695
Internal energy at 0 K (Hartree): -378.703982
Internal energy at 298.15 K (Hartree): -378.698121
Enthalpy at 298.15 K (Hartree): -378.697177
Free energy at 298.15 K (Hartree): -378.733856
Heat capacity at 298.15 K (cal/mol K): 23.038
Atomization energy at 0 K (kcal/mol): -1403.224958147
Atomization energy at 298.15 K (kcal/mol): -1411.990003859
Atomization enthalpy at 298.15 K (kcal/mol): -1419.694559361
Atomization free energy at 298.15 K (kcal/mol): -1307.969091947