Molecule SMILES: N=CN1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.74332, 1.0511, 0.90464
Dipole moment mu (Debye): 4.9911
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1263.931
Zero-point vibrational energy (Hartree): 0.1115
Internal energy at 0 K (Hartree): -416.787419
Internal energy at 298.15 K (Hartree): -416.778743
Enthalpy at 298.15 K (Hartree): -416.777799
Free energy at 298.15 K (Hartree): -416.821406
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1551.734375632
Atomization energy at 298.15 K (kcal/mol): -1559.6221637621
Atomization enthalpy at 298.15 K (kcal/mol): -1567.91908776
Atomization free energy at 298.15 K (kcal/mol): -1449.932335544