Molecule SMILES: NC(=O)CC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.37086, 1.31334, 1.04648
Dipole moment mu (Debye): 3.1308
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1173.0758
Zero-point vibrational energy (Hartree): 0.121815
Internal energy at 0 K (Hartree): -437.860517
Internal energy at 298.15 K (Hartree): -437.851294
Enthalpy at 298.15 K (Hartree): -437.85035
Free energy at 298.15 K (Hartree): -437.895137
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -1609.5323470951
Atomization energy at 298.15 K (kcal/mol): -1617.965440546
Atomization enthalpy at 298.15 K (kcal/mol): -1626.855360549
Atomization free energy at 298.15 K (kcal/mol): -1501.494122565