Molecule SMILES: C#CC1(CC1)NCC=O
Rotational constants A, B, C (GHz): 2.59795, 1.17426, 0.9225
Dipole moment mu (Debye): 3.4202
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1288.6992
Zero-point vibrational energy (Hartree): 0.144352
Internal energy at 0 K (Hartree): -401.88815
Internal energy at 298.15 K (Hartree): -401.878589
Enthalpy at 298.15 K (Hartree): -401.877645
Free energy at 298.15 K (Hartree): -401.92331
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -1763.205536141
Atomization energy at 298.15 K (kcal/mol): -1773.204264547
Atomization enthalpy at 298.15 K (kcal/mol): -1783.28017656
Atomization free energy at 298.15 K (kcal/mol): -1642.3912283711