Molecule SMILES: CC1(CN1C(=O)C#C)C
Rotational constants A, B, C (GHz): 3.2024, 1.10673, 0.98183
Dipole moment mu (Debye): 3.4672
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1269.8393
Zero-point vibrational energy (Hartree): 0.144231
Internal energy at 0 K (Hartree): -401.919506
Internal energy at 298.15 K (Hartree): -401.909756
Enthalpy at 298.15 K (Hartree): -401.908812
Free energy at 298.15 K (Hartree): -401.954047
Heat capacity at 298.15 K (cal/mol K): 35.54
Atomization energy at 0 K (kcal/mol): -1782.8817083451
Atomization energy at 298.15 K (kcal/mol): -1792.7618375501
Atomization enthalpy at 298.15 K (kcal/mol): -1802.837749563
Atomization free energy at 298.15 K (kcal/mol): -1661.678972504