Molecule SMILES: OC1CC1NC(=O)C#C
Rotational constants A, B, C (GHz): 3.35242, 0.92979, 0.77021
Dipole moment mu (Debye): 4.2884
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1431.4895
Zero-point vibrational energy (Hartree): 0.122002
Internal energy at 0 K (Hartree): -437.851059
Internal energy at 298.15 K (Hartree): -437.84174
Enthalpy at 298.15 K (Hartree): -437.840796
Free energy at 298.15 K (Hartree): -437.886137
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1603.5973669731
Atomization energy at 298.15 K (kcal/mol): -1611.9702195601
Atomization enthalpy at 298.15 K (kcal/mol): -1620.860139563
Atomization free energy at 298.15 K (kcal/mol): -1495.846541565