Molecule SMILES: CCC1(NC1C=O)C#C
Rotational constants A, B, C (GHz): 2.37229, 1.12445, 0.90649
Dipole moment mu (Debye): 2.8368
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1337.8537
Zero-point vibrational energy (Hartree): 0.14453
Internal energy at 0 K (Hartree): -401.90035
Internal energy at 298.15 K (Hartree): -401.890591
Enthalpy at 298.15 K (Hartree): -401.889647
Free energy at 298.15 K (Hartree): -401.935302
Heat capacity at 298.15 K (cal/mol K): 35.274
Atomization energy at 0 K (kcal/mol): -1770.861145941
Atomization energy at 298.15 K (kcal/mol): -1780.735627565
Atomization enthalpy at 298.15 K (kcal/mol): -1790.811539578
Atomization free energy at 298.15 K (kcal/mol): -1649.916316299