Molecule SMILES: CC1NC1C(C=O)C#C
Rotational constants A, B, C (GHz): 2.16791, 1.32437, 0.95397
Dipole moment mu (Debye): 1.6673
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1268.8307
Zero-point vibrational energy (Hartree): 0.144441
Internal energy at 0 K (Hartree): -401.891026
Internal energy at 298.15 K (Hartree): -401.881245
Enthalpy at 298.15 K (Hartree): -401.8803
Free energy at 298.15 K (Hartree): -401.926563
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -1765.010252025
Atomization energy at 298.15 K (kcal/mol): -1774.870928451
Atomization enthalpy at 298.15 K (kcal/mol): -1784.946212955
Atomization free energy at 298.15 K (kcal/mol): -1644.432515148