Molecule SMILES: CC1NC(=O)C1(N)C#C
Rotational constants A, B, C (GHz): 1.97152, 1.60312, 1.23323
Dipole moment mu (Debye): 3.0677
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1105.7275
Zero-point vibrational energy (Hartree): 0.134303
Internal energy at 0 K (Hartree): -417.988591
Internal energy at 298.15 K (Hartree): -417.979059
Enthalpy at 298.15 K (Hartree): -417.978115
Free energy at 298.15 K (Hartree): -418.022633
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1677.628996266
Atomization energy at 298.15 K (kcal/mol): -1686.75674218
Atomization enthalpy at 298.15 K (kcal/mol): -1696.239658188
Atomization free energy at 298.15 K (kcal/mol): -1562.490507401