Molecule SMILES: O=C1NC=CC1CC#N
Rotational constants A, B, C (GHz): 3.50508, 1.21416, 0.93988
Dipole moment mu (Debye): 6.9757
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1172.2164
Zero-point vibrational energy (Hartree): 0.113461
Internal energy at 0 K (Hartree): -416.863593
Internal energy at 298.15 K (Hartree): -416.855503
Enthalpy at 298.15 K (Hartree): -416.854559
Free energy at 298.15 K (Hartree): -416.897028
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1599.534246198
Atomization energy at 298.15 K (kcal/mol): -1607.789754602
Atomization enthalpy at 298.15 K (kcal/mol): -1616.0866786
Atomization free energy at 298.15 K (kcal/mol): -1497.385821142