Molecule SMILES: c1c(non1)CC#N
Rotational constants A, B, C (GHz): 6.22247, 1.31254, 1.13815
Dipole moment mu (Debye): 2.4341
Isotropic polarizability alpha (Bohr^3): 55.63
HOMO energy (Hartree): -0.3257
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 947.0141
Zero-point vibrational energy (Hartree): 0.0727
Internal energy at 0 K (Hartree): -393.549993
Internal energy at 298.15 K (Hartree): -393.543459
Enthalpy at 298.15 K (Hartree): -393.542515
Free energy at 298.15 K (Hartree): -393.582047
Heat capacity at 298.15 K (cal/mol K): 22.402
Atomization energy at 0 K (kcal/mol): -1158.333923316
Atomization energy at 298.15 K (kcal/mol): -1164.01036973
Atomization enthalpy at 298.15 K (kcal/mol): -1169.935937217
Atomization free energy at 298.15 K (kcal/mol): -1084.194362475