Molecule SMILES: CC(=O)C1NC1CC#C
Rotational constants A, B, C (GHz): 4.10879, 0.84169, 0.77935
Dipole moment mu (Debye): 4.0335
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1494.8772
Zero-point vibrational energy (Hartree): 0.144718
Internal energy at 0 K (Hartree): -401.905398
Internal energy at 298.15 K (Hartree): -401.895658
Enthalpy at 298.15 K (Hartree): -401.894714
Free energy at 298.15 K (Hartree): -401.940857
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1774.028811373
Atomization energy at 298.15 K (kcal/mol): -1783.915215668
Atomization enthalpy at 298.15 K (kcal/mol): -1793.991127681
Atomization free energy at 298.15 K (kcal/mol): -1653.402128794