Molecule SMILES: COC(=O)C(N)C#C
Rotational constants A, B, C (GHz): 3.17209, 1.48899, 1.17602
Dipole moment mu (Debye): 1.7226
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1040.0346
Zero-point vibrational energy (Hartree): 0.116734
Internal energy at 0 K (Hartree): -399.781914
Internal energy at 298.15 K (Hartree): -399.772772
Enthalpy at 298.15 K (Hartree): -399.771827
Free energy at 298.15 K (Hartree): -399.816152
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1464.056308116
Atomization energy at 298.15 K (kcal/mol): -1471.651049543
Atomization enthalpy at 298.15 K (kcal/mol): -1479.947973541
Atomization free energy at 298.15 K (kcal/mol): -1364.905493553