Molecule SMILES: COC1(CC1)CC=O
Rotational constants A, B, C (GHz): 2.96032, 1.57251, 1.20546
Dipole moment mu (Debye): 2.8337
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1040.1442
Zero-point vibrational energy (Hartree): 0.150843
Internal energy at 0 K (Hartree): -384.922455
Internal energy at 298.15 K (Hartree): -384.913525
Enthalpy at 298.15 K (Hartree): -384.912581
Free energy at 298.15 K (Hartree): -384.956686
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1700.5086019151
Atomization energy at 298.15 K (kcal/mol): -1710.902660991
Atomization enthalpy at 298.15 K (kcal/mol): -1720.979200513
Atomization free energy at 298.15 K (kcal/mol): -1581.6050590501