Molecule SMILES: CC1NC1(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.11417, 1.58848, 1.05482
Dipole moment mu (Debye): 3.1517
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1160.5166
Zero-point vibrational energy (Hartree): 0.134189
Internal energy at 0 K (Hartree): -417.991874
Internal energy at 298.15 K (Hartree): -417.982328
Enthalpy at 298.15 K (Hartree): -417.981384
Free energy at 298.15 K (Hartree): -418.025954
Heat capacity at 298.15 K (cal/mol K): 35.352
Atomization energy at 0 K (kcal/mol): -1679.6891083131
Atomization energy at 298.15 K (kcal/mol): -1688.8080691011
Atomization enthalpy at 298.15 K (kcal/mol): -1698.290985109
Atomization free energy at 298.15 K (kcal/mol): -1564.5744647901