Molecule SMILES: O=C(OCC#N)C1CN1
Rotational constants A, B, C (GHz): 4.21818, 0.86238, 0.82925
Dipole moment mu (Debye): 2.5352
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1381.9395
Zero-point vibrational energy (Hartree): 0.112503
Internal energy at 0 K (Hartree): -453.95298
Internal energy at 298.15 K (Hartree): -453.944336
Enthalpy at 298.15 K (Hartree): -453.943392
Free energy at 298.15 K (Hartree): -453.988143
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1518.9495404181
Atomization energy at 298.15 K (kcal/mol): -1526.856781327
Atomization enthalpy at 298.15 K (kcal/mol): -1535.153705325
Atomization free energy at 298.15 K (kcal/mol): -1417.629427242