Molecule SMILES: CC1(CC#C)CC(=O)N1
Rotational constants A, B, C (GHz): 3.16512, 1.05217, 0.94634
Dipole moment mu (Debye): 3.6193
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1283.3717
Zero-point vibrational energy (Hartree): 0.145217
Internal energy at 0 K (Hartree): -401.946219
Internal energy at 298.15 K (Hartree): -401.9369
Enthalpy at 298.15 K (Hartree): -401.935956
Free energy at 298.15 K (Hartree): -401.980566
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1799.6443562621
Atomization energy at 298.15 K (kcal/mol): -1809.7949418461
Atomization enthalpy at 298.15 K (kcal/mol): -1819.870853859
Atomization free energy at 298.15 K (kcal/mol): -1678.3198836751