Molecule SMILES: O=C1NCC1C#N
Rotational constants A, B, C (GHz): 4.67396, 2.30999, 1.68766
Dipole moment mu (Debye): 5.5643
Isotropic polarizability alpha (Bohr^3): 52.43
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 689.3581
Zero-point vibrational energy (Hartree): 0.079407
Internal energy at 0 K (Hartree): -339.464817
Internal energy at 298.15 K (Hartree): -339.458528
Enthalpy at 298.15 K (Hartree): -339.457584
Free energy at 298.15 K (Hartree): -339.495329
Heat capacity at 298.15 K (cal/mol K): 21.765
Atomization energy at 0 K (kcal/mol): -1157.337439024
Atomization energy at 298.15 K (kcal/mol): -1163.167625143
Atomization enthalpy at 298.15 K (kcal/mol): -1169.093820139
Atomization free energy at 298.15 K (kcal/mol): -1084.980003743