Molecule SMILES: CC1=CC2(CC2)OC1=O
Rotational constants A, B, C (GHz): 3.3071, 1.31734, 1.02497
Dipole moment mu (Debye): 4.5244
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1171.9632
Zero-point vibrational energy (Hartree): 0.135428
Internal energy at 0 K (Hartree): -421.873747
Internal energy at 298.15 K (Hartree): -421.865613
Enthalpy at 298.15 K (Hartree): -421.864668
Free energy at 298.15 K (Hartree): -421.906501
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1766.4384625091
Atomization energy at 298.15 K (kcal/mol): -1776.4440935141
Atomization enthalpy at 298.15 K (kcal/mol): -1785.926382013
Atomization free energy at 298.15 K (kcal/mol): -1650.8519322181