Molecule SMILES: CC1(C)C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 3.91012, 1.17748, 1.07935
Dipole moment mu (Debye): 1.6679
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1203.8824
Zero-point vibrational energy (Hartree): 0.181525
Internal energy at 0 K (Hartree): -387.017604
Internal energy at 298.15 K (Hartree): -387.009091
Enthalpy at 298.15 K (Hartree): -387.008146
Free energy at 298.15 K (Hartree): -387.049968
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1992.7006376571
Atomization energy at 298.15 K (kcal/mol): -2006.0232812361
Atomization enthalpy at 298.15 K (kcal/mol): -2017.877553755
Atomization free energy at 298.15 K (kcal/mol): -1850.3834789841