Molecule SMILES: CC1CC(=O)C(N1)C#C
Rotational constants A, B, C (GHz): 2.3351, 1.39458, 1.02188
Dipole moment mu (Debye): 2.4653
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1208.4833
Zero-point vibrational energy (Hartree): 0.146516
Internal energy at 0 K (Hartree): -401.932276
Internal energy at 298.15 K (Hartree): -401.923357
Enthalpy at 298.15 K (Hartree): -401.922413
Free energy at 298.15 K (Hartree): -401.966166
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1790.8949982751
Atomization energy at 298.15 K (kcal/mol): -1801.296587459
Atomization enthalpy at 298.15 K (kcal/mol): -1811.372499472
Atomization free energy at 298.15 K (kcal/mol): -1669.283754075