Molecule SMILES: CC1C2CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 2.57662, 1.6588, 1.34773
Dipole moment mu (Debye): 1.7313
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1056.9576
Zero-point vibrational energy (Hartree): 0.183671
Internal energy at 0 K (Hartree): -387.05718
Internal energy at 298.15 K (Hartree): -387.049312
Enthalpy at 298.15 K (Hartree): -387.048368
Free energy at 298.15 K (Hartree): -387.089124
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -2017.5349338411
Atomization energy at 298.15 K (kcal/mol): -2031.2623207251
Atomization enthalpy at 298.15 K (kcal/mol): -2043.117220753
Atomization free energy at 298.15 K (kcal/mol): -1874.9542213881