Molecule SMILES: CC(C#C)C1NC1C=O
Rotational constants A, B, C (GHz): 2.23355, 1.18472, 0.85714
Dipole moment mu (Debye): 3.2269
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1355.2261
Zero-point vibrational energy (Hartree): 0.144824
Internal energy at 0 K (Hartree): -401.896382
Internal energy at 298.15 K (Hartree): -401.886716
Enthalpy at 298.15 K (Hartree): -401.885771
Free energy at 298.15 K (Hartree): -401.931656
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -1768.3711902291
Atomization energy at 298.15 K (kcal/mol): -1778.30403019
Atomization enthalpy at 298.15 K (kcal/mol): -1788.379314694
Atomization free energy at 298.15 K (kcal/mol): -1647.628418485