Molecule SMILES: C(CC(=O)C#N)C#N
Rotational constants A, B, C (GHz): 5.93583, 0.91189, 0.79815
Dipole moment mu (Debye): 1.0726
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.3186
LUMO energy (Hartree): -0.1068
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1277.8943
Zero-point vibrational energy (Hartree): 0.082309
Internal energy at 0 K (Hartree): -377.555034
Internal energy at 298.15 K (Hartree): -377.546907
Enthalpy at 298.15 K (Hartree): -377.545963
Free energy at 298.15 K (Hartree): -377.588779
Heat capacity at 298.15 K (cal/mol K): 26.813
Atomization energy at 0 K (kcal/mol): -1310.101367529
Atomization energy at 298.15 K (kcal/mol): -1315.667372359
Atomization enthalpy at 298.15 K (kcal/mol): -1322.185935851
Atomization free energy at 298.15 K (kcal/mol): -1230.64555044