Molecule SMILES: O=C1CNC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.04928, 1.87483, 1.03293
Dipole moment mu (Debye): 2.8824
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1082.8869
Zero-point vibrational energy (Hartree): 0.099726
Internal energy at 0 K (Hartree): -436.703891
Internal energy at 298.15 K (Hartree): -436.695652
Enthalpy at 298.15 K (Hartree): -436.694707
Free energy at 298.15 K (Hartree): -436.737636
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1511.590742375
Atomization energy at 298.15 K (kcal/mol): -1518.864199194
Atomization enthalpy at 298.15 K (kcal/mol): -1526.567499678
Atomization free energy at 298.15 K (kcal/mol): -1416.374409242