Molecule SMILES: OC1(CC1NC=O)C#C
Rotational constants A, B, C (GHz): 3.28102, 0.93452, 0.85134
Dipole moment mu (Debye): 4.1917
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1363.764
Zero-point vibrational energy (Hartree): 0.1215
Internal energy at 0 K (Hartree): -437.851085
Internal energy at 298.15 K (Hartree): -437.841742
Enthalpy at 298.15 K (Hartree): -437.840798
Free energy at 298.15 K (Hartree): -437.885866
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1603.6136822071
Atomization energy at 298.15 K (kcal/mol): -1611.9714745781
Atomization enthalpy at 298.15 K (kcal/mol): -1620.861394581
Atomization free energy at 298.15 K (kcal/mol): -1495.676486626