Molecule SMILES: CCc1c(nco1)C#N
Rotational constants A, B, C (GHz): 2.13773, 1.59043, 0.96288
Dipole moment mu (Debye): 5.1114
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1180.5758
Zero-point vibrational energy (Hartree): 0.11358
Internal energy at 0 K (Hartree): -416.863613
Internal energy at 298.15 K (Hartree): -416.855493
Enthalpy at 298.15 K (Hartree): -416.854549
Free energy at 298.15 K (Hartree): -416.897163
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1599.546796378
Atomization energy at 298.15 K (kcal/mol): -1607.7834795121
Atomization enthalpy at 298.15 K (kcal/mol): -1616.0804035101
Atomization free energy at 298.15 K (kcal/mol): -1497.470534857