Molecule SMILES: CCC1NC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.66286, 0.87142, 0.8324
Dipole moment mu (Debye): 3.8732
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1460.3181
Zero-point vibrational energy (Hartree): 0.145282
Internal energy at 0 K (Hartree): -401.900924
Internal energy at 298.15 K (Hartree): -401.891272
Enthalpy at 298.15 K (Hartree): -401.890328
Free energy at 298.15 K (Hartree): -401.936285
Heat capacity at 298.15 K (cal/mol K): 34.576
Atomization energy at 0 K (kcal/mol): -1771.221336107
Atomization energy at 298.15 K (kcal/mol): -1781.1629611941
Atomization enthalpy at 298.15 K (kcal/mol): -1791.238873207
Atomization free energy at 298.15 K (kcal/mol): -1650.533157646