Molecule SMILES: O=CN1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.76531, 1.04764, 0.9024
Dipole moment mu (Debye): 5.3122
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1242.3618
Zero-point vibrational energy (Hartree): 0.099082
Internal energy at 0 K (Hartree): -436.68528
Internal energy at 298.15 K (Hartree): -436.676777
Enthalpy at 298.15 K (Hartree): -436.675832
Free energy at 298.15 K (Hartree): -436.71913
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1499.912172376
Atomization energy at 298.15 K (kcal/mol): -1507.019966819
Atomization enthalpy at 298.15 K (kcal/mol): -1514.723267303
Atomization free energy at 298.15 K (kcal/mol): -1404.761727688