Molecule SMILES: COC1(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.38275, 1.73041, 1.54273
Dipole moment mu (Debye): 1.022
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1036.8086
Zero-point vibrational energy (Hartree): 0.197597
Internal energy at 0 K (Hartree): -350.19082
Internal energy at 298.15 K (Hartree): -350.180765
Enthalpy at 298.15 K (Hartree): -350.179821
Free energy at 298.15 K (Hartree): -350.224801
Heat capacity at 298.15 K (cal/mol K): 36.751
Atomization energy at 0 K (kcal/mol): -2004.900667635
Atomization energy at 298.15 K (kcal/mol): -2018.143617571
Atomization enthalpy at 298.15 K (kcal/mol): -2030.592141113
Atomization free energy at 298.15 K (kcal/mol): -1859.354347648