Molecule SMILES: CCC1(CC1(C)C)C=O
Rotational constants A, B, C (GHz): 2.20126, 1.32087, 1.00273
Dipole moment mu (Debye): 3.0663
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1321.0849
Zero-point vibrational energy (Hartree): 0.202833
Internal energy at 0 K (Hartree): -388.303862
Internal energy at 298.15 K (Hartree): -388.293224
Enthalpy at 298.15 K (Hartree): -388.29228
Free energy at 298.15 K (Hartree): -388.339025
Heat capacity at 298.15 K (cal/mol K): 39.556
Atomization energy at 0 K (kcal/mol): -2171.987489065
Atomization energy at 298.15 K (kcal/mol): -2185.7537815071
Atomization enthalpy at 298.15 K (kcal/mol): -2198.794673545
Atomization free energy at 298.15 K (kcal/mol): -2018.0557663111