Molecule SMILES: CCc1ccoc1CC
Rotational constants A, B, C (GHz): 2.18941, 1.31248, 0.8986
Dipole moment mu (Debye): 0.636
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1380.012
Zero-point vibrational energy (Hartree): 0.18234
Internal energy at 0 K (Hartree): -387.136783
Internal energy at 298.15 K (Hartree): -387.127199
Enthalpy at 298.15 K (Hartree): -387.126255
Free energy at 298.15 K (Hartree): -387.172317
Heat capacity at 298.15 K (cal/mol K): 34.952
Atomization energy at 0 K (kcal/mol): -2067.486532768
Atomization energy at 298.15 K (kcal/mol): -2080.1371142081
Atomization enthalpy at 298.15 K (kcal/mol): -2091.992014236
Atomization free energy at 298.15 K (kcal/mol): -1927.1585776251