Molecule SMILES: CCNC(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.37559, 1.06639, 0.7888
Dipole moment mu (Debye): 2.978
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1501.5691
Zero-point vibrational energy (Hartree): 0.16832
Internal energy at 0 K (Hartree): -403.158848
Internal energy at 298.15 K (Hartree): -403.148084
Enthalpy at 298.15 K (Hartree): -403.14714
Free energy at 298.15 K (Hartree): -403.196357
Heat capacity at 298.15 K (cal/mol K): 38.113
Atomization energy at 0 K (kcal/mol): -1932.728347509
Atomization energy at 298.15 K (kcal/mol): -1943.749288076
Atomization enthalpy at 298.15 K (kcal/mol): -1955.011192099
Atomization free energy at 298.15 K (kcal/mol): -1800.017096608