Molecule SMILES: CC1CC(C1C)C(C)=O
Rotational constants A, B, C (GHz): 2.72708, 1.05232, 0.90971
Dipole moment mu (Debye): 2.5144
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1427.9619
Zero-point vibrational energy (Hartree): 0.203393
Internal energy at 0 K (Hartree): -388.314365
Internal energy at 298.15 K (Hartree): -388.303821
Enthalpy at 298.15 K (Hartree): -388.302877
Free energy at 298.15 K (Hartree): -388.35085
Heat capacity at 298.15 K (cal/mol K): 38.269
Atomization energy at 0 K (kcal/mol): -2178.5782160921
Atomization energy at 298.15 K (kcal/mol): -2192.4034943801
Atomization enthalpy at 298.15 K (kcal/mol): -2205.444386418
Atomization free energy at 298.15 K (kcal/mol): -2025.4760602361