Molecule SMILES: COC1(C)CC2CC2C1
Rotational constants A, B, C (GHz): 2.64124, 1.40104, 1.23581
Dipole moment mu (Debye): 1.1819
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1166.9246
Zero-point vibrational energy (Hartree): 0.206172
Internal energy at 0 K (Hartree): -388.286653
Internal energy at 298.15 K (Hartree): -388.277683
Enthalpy at 298.15 K (Hartree): -388.276739
Free energy at 298.15 K (Hartree): -388.319678
Heat capacity at 298.15 K (cal/mol K): 35.746
Atomization energy at 0 K (kcal/mol): -2161.1886866841
Atomization energy at 298.15 K (kcal/mol): -2176.0016641381
Atomization enthalpy at 298.15 K (kcal/mol): -2189.042556176
Atomization free energy at 298.15 K (kcal/mol): -2005.915349688