Molecule SMILES: C1CC2(CC2)CCOC1
Rotational constants A, B, C (GHz): 2.51576, 1.46632, 1.13879
Dipole moment mu (Debye): 1.1189
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1181.7035
Zero-point vibrational energy (Hartree): 0.208333
Internal energy at 0 K (Hartree): -388.283647
Internal energy at 298.15 K (Hartree): -388.275155
Enthalpy at 298.15 K (Hartree): -388.274211
Free energy at 298.15 K (Hartree): -388.31667
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -2159.30239463
Atomization energy at 298.15 K (kcal/mol): -2174.4153213861
Atomization enthalpy at 298.15 K (kcal/mol): -2187.456213424
Atomization free energy at 298.15 K (kcal/mol): -2004.0278026161