Molecule SMILES: O=C1NC2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.41526, 1.73337, 1.19688
Dipole moment mu (Debye): 3.8326
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1029.9369
Zero-point vibrational energy (Hartree): 0.124306
Internal energy at 0 K (Hartree): -400.717189
Internal energy at 298.15 K (Hartree): -400.709348
Enthalpy at 298.15 K (Hartree): -400.708404
Free energy at 298.15 K (Hartree): -400.749835
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1656.268589906
Atomization energy at 298.15 K (kcal/mol): -1665.569528304
Atomization enthalpy at 298.15 K (kcal/mol): -1674.459448307
Atomization free energy at 298.15 K (kcal/mol): -1547.247686282