Molecule SMILES: CC1NC1C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.08756, 1.39321, 1.1723
Dipole moment mu (Debye): 1.5933
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1195.9258
Zero-point vibrational energy (Hartree): 0.167583
Internal energy at 0 K (Hartree): -403.084761
Internal energy at 298.15 K (Hartree): -403.074425
Enthalpy at 298.15 K (Hartree): -403.07348
Free energy at 298.15 K (Hartree): -403.120041
Heat capacity at 298.15 K (cal/mol K): 38.544
Atomization energy at 0 K (kcal/mol): -1886.2380882261
Atomization energy at 298.15 K (kcal/mol): -1897.5276026451
Atomization enthalpy at 298.15 K (kcal/mol): -1908.788879159
Atomization free energy at 298.15 K (kcal/mol): -1752.1281197641