Molecule SMILES: CCCC1CC(C)O1
Rotational constants A, B, C (GHz): 4.69398, 0.9509, 0.90191
Dipole moment mu (Debye): 1.4488
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1415.2708
Zero-point vibrational energy (Hartree): 0.199312
Internal energy at 0 K (Hartree): -350.205688
Internal energy at 298.15 K (Hartree): -350.196351
Enthalpy at 298.15 K (Hartree): -350.195407
Free energy at 298.15 K (Hartree): -350.240319
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -2014.2304714471
Atomization energy at 298.15 K (kcal/mol): -2027.9239728451
Atomization enthalpy at 298.15 K (kcal/mol): -2040.372496387
Atomization free energy at 298.15 K (kcal/mol): -1869.0920323101