Molecule SMILES: CCC1(C)CC2OC2C1
Rotational constants A, B, C (GHz): 2.59058, 1.33536, 1.18149
Dipole moment mu (Debye): 1.7088
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1200.8206
Zero-point vibrational energy (Hartree): 0.20595
Internal energy at 0 K (Hartree): -388.295524
Internal energy at 298.15 K (Hartree): -388.286507
Enthalpy at 298.15 K (Hartree): -388.285563
Free energy at 298.15 K (Hartree): -388.328689
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -2166.7553190231
Atomization energy at 298.15 K (kcal/mol): -2181.5388035541
Atomization enthalpy at 298.15 K (kcal/mol): -2194.579695592
Atomization free energy at 298.15 K (kcal/mol): -2011.5698332871