Molecule SMILES: CC1CC(C(N)=O)C1=O
Rotational constants A, B, C (GHz): 2.72559, 1.23452, 0.97568
Dipole moment mu (Debye): 1.9861
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1240.4795
Zero-point vibrational energy (Hartree): 0.146607
Internal energy at 0 K (Hartree): -439.138271
Internal energy at 298.15 K (Hartree): -439.12908
Enthalpy at 298.15 K (Hartree): -439.128136
Free energy at 298.15 K (Hartree): -439.172936
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1783.482861967
Atomization energy at 298.15 K (kcal/mol): -1793.713141194
Atomization enthalpy at 298.15 K (kcal/mol): -1803.789053207
Atomization free energy at 298.15 K (kcal/mol): -1662.1019135701