Molecule SMILES: NC(=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.95986, 2.03212, 1.37868
Dipole moment mu (Debye): 2.3895
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 869.5698
Zero-point vibrational energy (Hartree): 0.093399
Internal energy at 0 K (Hartree): -398.569287
Internal energy at 298.15 K (Hartree): -398.561405
Enthalpy at 298.15 K (Hartree): -398.56046
Free energy at 298.15 K (Hartree): -398.601493
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1330.973571887
Atomization energy at 298.15 K (kcal/mol): -1337.581869166
Atomization enthalpy at 298.15 K (kcal/mol): -1344.692801154
Atomization free energy at 298.15 K (kcal/mol): -1243.918620808