Molecule SMILES: CCC1C2CC(CO)C12
Rotational constants A, B, C (GHz): 2.61529, 1.02577, 0.88822
Dipole moment mu (Debye): 1.2037
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1445.422
Zero-point vibrational energy (Hartree): 0.205701
Internal energy at 0 K (Hartree): -388.254713
Internal energy at 298.15 K (Hartree): -388.244992
Enthalpy at 298.15 K (Hartree): -388.244048
Free energy at 298.15 K (Hartree): -388.289626
Heat capacity at 298.15 K (cal/mol K): 36.54
Atomization energy at 0 K (kcal/mol): -2141.146049224
Atomization energy at 298.15 K (kcal/mol): -2155.4877674191
Atomization enthalpy at 298.15 K (kcal/mol): -2168.528659457
Atomization free energy at 298.15 K (kcal/mol): -1987.0574492201