Molecule SMILES: CC#CC(=O)N1CC1C
Rotational constants A, B, C (GHz): 3.43962, 0.87712, 0.7699
Dipole moment mu (Debye): 3.7284
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1543.3056
Zero-point vibrational energy (Hartree): 0.145011
Internal energy at 0 K (Hartree): -401.926967
Internal energy at 298.15 K (Hartree): -401.916813
Enthalpy at 298.15 K (Hartree): -401.915869
Free energy at 298.15 K (Hartree): -401.964578
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -1787.563552994
Atomization energy at 298.15 K (kcal/mol): -1797.190168563
Atomization enthalpy at 298.15 K (kcal/mol): -1807.266080576
Atomization free energy at 298.15 K (kcal/mol): -1668.2872697831