Molecule SMILES: COC(=O)NCC#C
Rotational constants A, B, C (GHz): 5.69756, 0.96096, 0.91692
Dipole moment mu (Debye): 2.0614
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1265.773
Zero-point vibrational energy (Hartree): 0.116829
Internal energy at 0 K (Hartree): -399.800895
Internal energy at 298.15 K (Hartree): -399.791764
Enthalpy at 298.15 K (Hartree): -399.79082
Free energy at 298.15 K (Hartree): -399.836064
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1475.9670564451
Atomization energy at 298.15 K (kcal/mol): -1483.568700471
Atomization enthalpy at 298.15 K (kcal/mol): -1491.866251978
Atomization free energy at 298.15 K (kcal/mol): -1377.400452761