Molecule SMILES: O=C1CNC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.48039, 1.45506, 1.196
Dipole moment mu (Debye): 3.1387
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1267
Electronic spatial extent r2 (Bohr^2): 1049.6498
Zero-point vibrational energy (Hartree): 0.09967
Internal energy at 0 K (Hartree): -436.656984
Internal energy at 298.15 K (Hartree): -436.648822
Enthalpy at 298.15 K (Hartree): -436.647877
Free energy at 298.15 K (Hartree): -436.690259
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1482.1561777121
Atomization energy at 298.15 K (kcal/mol): -1489.477952724
Atomization enthalpy at 298.15 K (kcal/mol): -1497.181253208
Atomization free energy at 298.15 K (kcal/mol): -1386.644915349