Molecule SMILES: CNC(=O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.3124, 1.42157, 0.95062
Dipole moment mu (Debye): 2.715
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1252.0275
Zero-point vibrational energy (Hartree): 0.145832
Internal energy at 0 K (Hartree): -401.941917
Internal energy at 298.15 K (Hartree): -401.932206
Enthalpy at 298.15 K (Hartree): -401.931262
Free energy at 298.15 K (Hartree): -401.976875
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1796.944812544
Atomization energy at 298.15 K (kcal/mol): -1806.8494146
Atomization enthalpy at 298.15 K (kcal/mol): -1816.925326613
Atomization free energy at 298.15 K (kcal/mol): -1676.003747956