Molecule SMILES: NC(=O)C1(CC1O)C#C
Rotational constants A, B, C (GHz): 2.15669, 1.65569, 1.09509
Dipole moment mu (Debye): 3.5539
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1100.2854
Zero-point vibrational energy (Hartree): 0.122375
Internal energy at 0 K (Hartree): -437.876411
Internal energy at 298.15 K (Hartree): -437.867438
Enthalpy at 298.15 K (Hartree): -437.866494
Free energy at 298.15 K (Hartree): -437.909706
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -1619.5059751411
Atomization energy at 298.15 K (kcal/mol): -1628.0959458421
Atomization enthalpy at 298.15 K (kcal/mol): -1636.985865845
Atomization free energy at 298.15 K (kcal/mol): -1510.636301186