Molecule SMILES: OC(C=O)C1NC1C#C
Rotational constants A, B, C (GHz): 3.61411, 1.03422, 0.90333
Dipole moment mu (Debye): 4.1534
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1265.2756
Zero-point vibrational energy (Hartree): 0.121153
Internal energy at 0 K (Hartree): -437.816402
Internal energy at 298.15 K (Hartree): -437.807161
Enthalpy at 298.15 K (Hartree): -437.806217
Free energy at 298.15 K (Hartree): -437.851176
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1581.84978756
Atomization energy at 298.15 K (kcal/mol): -1590.271585849
Atomization enthalpy at 298.15 K (kcal/mol): -1599.161505852
Atomization free energy at 298.15 K (kcal/mol): -1473.908199416