Molecule SMILES: CC1CC23OC(C2C)C13
Rotational constants A, B, C (GHz): 2.78465, 1.43727, 1.27083
Dipole moment mu (Debye): 2.3179
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1120.4792
Zero-point vibrational energy (Hartree): 0.181129
Internal energy at 0 K (Hartree): -386.945045
Internal energy at 298.15 K (Hartree): -386.936569
Enthalpy at 298.15 K (Hartree): -386.935625
Free energy at 298.15 K (Hartree): -386.977449
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1947.169212126
Atomization energy at 298.15 K (kcal/mol): -1960.5150735381
Atomization enthalpy at 298.15 K (kcal/mol): -1972.369973566
Atomization free energy at 298.15 K (kcal/mol): -1804.877153813