Molecule SMILES: CC12CC1(CC2)C1CO1
Rotational constants A, B, C (GHz): 2.81524, 1.26684, 1.13992
Dipole moment mu (Debye): 1.5106
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1199.2496
Zero-point vibrational energy (Hartree): 0.182056
Internal energy at 0 K (Hartree): -387.046618
Internal energy at 298.15 K (Hartree): -387.037871
Enthalpy at 298.15 K (Hartree): -387.036926
Free energy at 298.15 K (Hartree): -387.080017
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -2010.9071837831
Atomization energy at 298.15 K (kcal/mol): -2024.0829902561
Atomization enthalpy at 298.15 K (kcal/mol): -2035.937262775
Atomization free energy at 298.15 K (kcal/mol): -1869.2394969251