Molecule SMILES: C1CC2(C1)CC=CC2=O
Rotational constants A, B, C (GHz): 2.76246, 1.56704, 1.19477
Dipole moment mu (Debye): 3.3475
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1081.0845
Zero-point vibrational energy (Hartree): 0.160711
Internal energy at 0 K (Hartree): -385.919507
Internal energy at 298.15 K (Hartree): -385.911672
Enthalpy at 298.15 K (Hartree): -385.910728
Free energy at 298.15 K (Hartree): -385.952397
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1931.4865071981
Atomization energy at 298.15 K (kcal/mol): -1943.4574963911
Atomization enthalpy at 298.15 K (kcal/mol): -1954.126404409
Atomization free energy at 298.15 K (kcal/mol): -1802.8703800311