Molecule SMILES: CC(CNC(C)=O)C#C
Rotational constants A, B, C (GHz): 4.10442, 0.7452, 0.72286
Dipole moment mu (Debye): 3.4318
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1638.7275
Zero-point vibrational energy (Hartree): 0.167748
Internal energy at 0 K (Hartree): -403.156942
Internal energy at 298.15 K (Hartree): -403.14591
Enthalpy at 298.15 K (Hartree): -403.144966
Free energy at 298.15 K (Hartree): -403.194888
Heat capacity at 298.15 K (cal/mol K): 38.47
Atomization energy at 0 K (kcal/mol): -1931.5323153551
Atomization energy at 298.15 K (kcal/mol): -1942.3850835101
Atomization enthalpy at 298.15 K (kcal/mol): -1953.646987533
Atomization free energy at 298.15 K (kcal/mol): -1799.095285887