Molecule SMILES: CCC(N)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.00354, 1.44808, 1.13666
Dipole moment mu (Debye): 1.9121
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1170.8084
Zero-point vibrational energy (Hartree): 0.146565
Internal energy at 0 K (Hartree): -435.312054
Internal energy at 298.15 K (Hartree): -435.301781
Enthalpy at 298.15 K (Hartree): -435.300837
Free energy at 298.15 K (Hartree): -435.347199
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -1731.658148675
Atomization energy at 298.15 K (kcal/mol): -1741.208835655
Atomization enthalpy at 298.15 K (kcal/mol): -1751.284747668
Atomization free energy at 298.15 K (kcal/mol): -1610.218214432