Molecule SMILES: CCC1NC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.79463, 1.03747, 0.87468
Dipole moment mu (Debye): 2.5523
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1384.1073
Zero-point vibrational energy (Hartree): 0.145121
Internal energy at 0 K (Hartree): -401.907562
Internal energy at 298.15 K (Hartree): -401.898079
Enthalpy at 298.15 K (Hartree): -401.897135
Free energy at 298.15 K (Hartree): -401.942561
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1775.386740849
Atomization energy at 298.15 K (kcal/mol): -1785.4344149571
Atomization enthalpy at 298.15 K (kcal/mol): -1795.51032697
Atomization free energy at 298.15 K (kcal/mol): -1654.47140413