Molecule SMILES: CCC12OC1CC1CC21
Rotational constants A, B, C (GHz): 2.77279, 1.39126, 1.26065
Dipole moment mu (Debye): 1.8554
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1135.5633
Zero-point vibrational energy (Hartree): 0.183449
Internal energy at 0 K (Hartree): -387.078609
Internal energy at 298.15 K (Hartree): -387.070454
Enthalpy at 298.15 K (Hartree): -387.069509
Free energy at 298.15 K (Hartree): -387.111193
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -2030.981824202
Atomization energy at 298.15 K (kcal/mol): -2044.529116003
Atomization enthalpy at 298.15 K (kcal/mol): -2056.383388522
Atomization free energy at 298.15 K (kcal/mol): -1888.802717509