Molecule SMILES: CCC#CC(N)C(N)=O
Rotational constants A, B, C (GHz): 3.27533, 0.73763, 0.63561
Dipole moment mu (Debye): 4.1619
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1782.3207
Zero-point vibrational energy (Hartree): 0.158079
Internal energy at 0 K (Hartree): -419.212815
Internal energy at 298.15 K (Hartree): -419.20198
Enthalpy at 298.15 K (Hartree): -419.201036
Free energy at 298.15 K (Hartree): -419.250653
Heat capacity at 298.15 K (cal/mol K): 37.863
Atomization energy at 0 K (kcal/mol): -1817.988954368
Atomization energy at 298.15 K (kcal/mol): -1828.0761615431
Atomization enthalpy at 298.15 K (kcal/mol): -1838.745069561
Atomization free energy at 298.15 K (kcal/mol): -1691.8615278951