Molecule SMILES: c1c(cn[nH]1)CCC#N
Rotational constants A, B, C (GHz): 6.72651, 0.70209, 0.66747
Dipole moment mu (Debye): 4.3186
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1589.1474
Zero-point vibrational energy (Hartree): 0.126784
Internal energy at 0 K (Hartree): -396.968143
Internal energy at 298.15 K (Hartree): -396.959953
Enthalpy at 298.15 K (Hartree): -396.959009
Free energy at 298.15 K (Hartree): -397.002406
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1652.869373653
Atomization energy at 298.15 K (kcal/mol): -1661.950683901
Atomization enthalpy at 298.15 K (kcal/mol): -1670.840603904
Atomization free energy at 298.15 K (kcal/mol): -1544.502961916