Molecule SMILES: CCC1OC(C)CC1O
Rotational constants A, B, C (GHz): 2.38269, 1.25724, 1.03118
Dipole moment mu (Debye): 2.5475
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1314.8996
Zero-point vibrational energy (Hartree): 0.204961
Internal energy at 0 K (Hartree): -425.444002
Internal energy at 298.15 K (Hartree): -425.434007
Enthalpy at 298.15 K (Hartree): -425.433063
Free energy at 298.15 K (Hartree): -425.478924
Heat capacity at 298.15 K (cal/mol K): 37.505
Atomization energy at 0 K (kcal/mol): -2123.2507475621
Atomization energy at 298.15 K (kcal/mol): -2137.419900782
Atomization enthalpy at 298.15 K (kcal/mol): -2150.46079282
Atomization free energy at 298.15 K (kcal/mol): -1968.911771467