Molecule SMILES: CCn1c(ccn1)C#N
Rotational constants A, B, C (GHz): 1.99987, 1.82101, 1.02253
Dipole moment mu (Debye): 2.2435
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1140.3407
Zero-point vibrational energy (Hartree): 0.126194
Internal energy at 0 K (Hartree): -396.972762
Internal energy at 298.15 K (Hartree): -396.964543
Enthalpy at 298.15 K (Hartree): -396.963598
Free energy at 298.15 K (Hartree): -397.006601
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1655.767837724
Atomization energy at 298.15 K (kcal/mol): -1664.830950211
Atomization enthalpy at 298.15 K (kcal/mol): -1673.720242705
Atomization free energy at 298.15 K (kcal/mol): -1547.135362171