Molecule SMILES: CC1=CCC2C(CO)C12
Rotational constants A, B, C (GHz): 2.11613, 1.4981, 1.12661
Dipole moment mu (Debye): 1.823
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1194.4879
Zero-point vibrational energy (Hartree): 0.183026
Internal energy at 0 K (Hartree): -387.088982
Internal energy at 298.15 K (Hartree): -387.080025
Enthalpy at 298.15 K (Hartree): -387.079081
Free energy at 298.15 K (Hartree): -387.122631
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -2037.4909750591
Atomization energy at 298.15 K (kcal/mol): -2050.5350046421
Atomization enthalpy at 298.15 K (kcal/mol): -2062.38990467
Atomization free energy at 298.15 K (kcal/mol): -1895.9801654511