Molecule SMILES: CNC(=O)C#CC(C)O
Rotational constants A, B, C (GHz): 4.09609, 0.62348, 0.55447
Dipole moment mu (Debye): 2.66
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1985.8463
Zero-point vibrational energy (Hartree): 0.14487
Internal energy at 0 K (Hartree): -439.083606
Internal energy at 298.15 K (Hartree): -439.0726
Enthalpy at 298.15 K (Hartree): -439.071656
Free energy at 298.15 K (Hartree): -439.122323
Heat capacity at 298.15 K (cal/mol K): 36.985
Atomization energy at 0 K (kcal/mol): -1749.180082482
Atomization energy at 298.15 K (kcal/mol): -1758.271432874
Atomization enthalpy at 298.15 K (kcal/mol): -1768.347344887
Atomization free energy at 298.15 K (kcal/mol): -1630.341800553