Molecule SMILES: CC1C(C)C1(C)O
Rotational constants A, B, C (GHz): 3.01164, 2.26872, 1.94217
Dipole moment mu (Debye): 1.3601
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 813.2486
Zero-point vibrational energy (Hartree): 0.169222
Internal energy at 0 K (Hartree): -310.91227
Internal energy at 298.15 K (Hartree): -310.903513
Enthalpy at 298.15 K (Hartree): -310.902569
Free energy at 298.15 K (Hartree): -310.944426
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -1734.298706547
Atomization energy at 298.15 K (kcal/mol): -1745.689877424
Atomization enthalpy at 298.15 K (kcal/mol): -1756.36004046
Atomization free energy at 298.15 K (kcal/mol): -1610.1052628121