Molecule SMILES: CC1C(C=O)N1CC#C
Rotational constants A, B, C (GHz): 2.52647, 1.25134, 1.05354
Dipole moment mu (Debye): 1.8676
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1211.7947
Zero-point vibrational energy (Hartree): 0.144396
Internal energy at 0 K (Hartree): -401.88618
Internal energy at 298.15 K (Hartree): -401.8766
Enthalpy at 298.15 K (Hartree): -401.875656
Free energy at 298.15 K (Hartree): -401.92086
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1761.9693434111
Atomization energy at 298.15 K (kcal/mol): -1771.956149146
Atomization enthalpy at 298.15 K (kcal/mol): -1782.032061159
Atomization free energy at 298.15 K (kcal/mol): -1640.8538313211