Molecule SMILES: O=C(CC1CN1)C#N
Rotational constants A, B, C (GHz): 3.37646, 1.503, 1.12934
Dipole moment mu (Debye): 3.9766
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0932
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1009.7995
Zero-point vibrational energy (Hartree): 0.106574
Internal energy at 0 K (Hartree): -378.705941
Internal energy at 298.15 K (Hartree): -378.698001
Enthalpy at 298.15 K (Hartree): -378.697057
Free energy at 298.15 K (Hartree): -378.739485
Heat capacity at 298.15 K (cal/mol K): 27.231
Atomization energy at 0 K (kcal/mol): -1404.4542482781
Atomization energy at 298.15 K (kcal/mol): -1411.914702779
Atomization enthalpy at 298.15 K (kcal/mol): -1419.619258281
Atomization free energy at 298.15 K (kcal/mol): -1311.501340108