Molecule SMILES: OC(CNCC=O)C#N
Rotational constants A, B, C (GHz): 5.95774, 0.56793, 0.53439
Dipole moment mu (Debye): 3.0252
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1924.7971
Zero-point vibrational energy (Hartree): 0.133926
Internal energy at 0 K (Hartree): -455.139018
Internal energy at 298.15 K (Hartree): -455.129111
Enthalpy at 298.15 K (Hartree): -455.128167
Free energy at 298.15 K (Hartree): -455.175493
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1635.3474398461
Atomization energy at 298.15 K (kcal/mol): -1644.2392423761
Atomization enthalpy at 298.15 K (kcal/mol): -1653.7221583841
Atomization free energy at 298.15 K (kcal/mol): -1521.479656706