Molecule SMILES: O=C1C2NC2C1CC#N
Rotational constants A, B, C (GHz): 3.19871, 1.22243, 0.97474
Dipole moment mu (Debye): 7.2297
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1163.1731
Zero-point vibrational energy (Hartree): 0.112549
Internal energy at 0 K (Hartree): -416.784381
Internal energy at 298.15 K (Hartree): -416.77644
Enthalpy at 298.15 K (Hartree): -416.775496
Free energy at 298.15 K (Hartree): -416.8177
Heat capacity at 298.15 K (cal/mol K): 28.851
Atomization energy at 0 K (kcal/mol): -1549.82800329
Atomization energy at 298.15 K (kcal/mol): -1558.177010535
Atomization enthalpy at 298.15 K (kcal/mol): -1566.473934533
Atomization free energy at 298.15 K (kcal/mol): -1447.60678719