Molecule SMILES: CC1NC1C(O)C#C
Rotational constants A, B, C (GHz): 3.80433, 1.34749, 1.09365
Dipole moment mu (Debye): 2.2794
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1093.9732
Zero-point vibrational energy (Hartree): 0.139848
Internal energy at 0 K (Hartree): -363.793246
Internal energy at 298.15 K (Hartree): -363.784135
Enthalpy at 298.15 K (Hartree): -363.78319
Free energy at 298.15 K (Hartree): -363.827356
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1607.500472953
Atomization energy at 298.15 K (kcal/mol): -1616.892400156
Atomization enthalpy at 298.15 K (kcal/mol): -1626.375316164
Atomization free energy at 298.15 K (kcal/mol): -1495.154399138