Molecule SMILES: CC(NC=O)C#CC#C
Rotational constants A, B, C (GHz): 4.06941, 0.65552, 0.59744
Dipole moment mu (Debye): 3.1675
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1798.1709
Zero-point vibrational energy (Hartree): 0.121559
Internal energy at 0 K (Hartree): -400.721399
Internal energy at 298.15 K (Hartree): -400.711432
Enthalpy at 298.15 K (Hartree): -400.710488
Free energy at 298.15 K (Hartree): -400.757771
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -1658.910402796
Atomization energy at 298.15 K (kcal/mol): -1666.87725706
Atomization enthalpy at 298.15 K (kcal/mol): -1675.767177063
Atomization free energy at 298.15 K (kcal/mol): -1552.227597706