Molecule SMILES: C1CN1CC#N
Rotational constants A, B, C (GHz): 11.77386, 2.11484, 1.92267
Dipole moment mu (Debye): 4.358
Isotropic polarizability alpha (Bohr^3): 50.95
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 625.5614
Zero-point vibrational energy (Hartree): 0.096776
Internal energy at 0 K (Hartree): -265.386781
Internal energy at 298.15 K (Hartree): -265.380879
Enthalpy at 298.15 K (Hartree): -265.379935
Free energy at 298.15 K (Hartree): -265.416377
Heat capacity at 298.15 K (cal/mol K): 20.445
Atomization energy at 0 K (kcal/mol): -1148.550430497
Atomization energy at 298.15 K (kcal/mol): -1155.512015343
Atomization enthalpy at 298.15 K (kcal/mol): -1162.031833853
Atomization free energy at 298.15 K (kcal/mol): -1071.630377277