Molecule SMILES: CC1(CC1C#C)C(N)=O
Rotational constants A, B, C (GHz): 3.13062, 1.10234, 0.97199
Dipole moment mu (Debye): 3.4914
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1256.8247
Zero-point vibrational energy (Hartree): 0.14529
Internal energy at 0 K (Hartree): -401.946736
Internal energy at 298.15 K (Hartree): -401.93685
Enthalpy at 298.15 K (Hartree): -401.935906
Free energy at 298.15 K (Hartree): -401.981547
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -1799.9687784151
Atomization energy at 298.15 K (kcal/mol): -1809.7635663961
Atomization enthalpy at 298.15 K (kcal/mol): -1819.839478409
Atomization free energy at 298.15 K (kcal/mol): -1678.9354700041