Molecule SMILES: CC(CCC(N)=O)C#C
Rotational constants A, B, C (GHz): 3.56152, 0.70762, 0.60773
Dipole moment mu (Debye): 3.905
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1796.7059
Zero-point vibrational energy (Hartree): 0.167957
Internal energy at 0 K (Hartree): -403.157781
Internal energy at 298.15 K (Hartree): -403.146761
Enthalpy at 298.15 K (Hartree): -403.145817
Free energy at 298.15 K (Hartree): -403.195468
Heat capacity at 298.15 K (cal/mol K): 38.821
Atomization energy at 0 K (kcal/mol): -1932.058795406
Atomization energy at 298.15 K (kcal/mol): -1942.9190936691
Atomization enthalpy at 298.15 K (kcal/mol): -1954.180997692
Atomization free energy at 298.15 K (kcal/mol): -1799.4592411071