Molecule SMILES: CC1NC(=O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.00481, 1.61767, 1.22744
Dipole moment mu (Debye): 2.6809
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1087.8977
Zero-point vibrational energy (Hartree): 0.121282
Internal energy at 0 K (Hartree): -437.866932
Internal energy at 298.15 K (Hartree): -437.857427
Enthalpy at 298.15 K (Hartree): -437.856483
Free energy at 298.15 K (Hartree): -437.901115
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1613.5578173301
Atomization energy at 298.15 K (kcal/mol): -1621.813953243
Atomization enthalpy at 298.15 K (kcal/mol): -1630.7038732461
Atomization free energy at 298.15 K (kcal/mol): -1505.245371367