Molecule SMILES: CCC1COCC1(C)O
Rotational constants A, B, C (GHz): 2.19545, 1.35264, 1.09264
Dipole moment mu (Debye): 1.7847
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1264.563
Zero-point vibrational energy (Hartree): 0.204702
Internal energy at 0 K (Hartree): -425.435817
Internal energy at 298.15 K (Hartree): -425.42575
Enthalpy at 298.15 K (Hartree): -425.424806
Free energy at 298.15 K (Hartree): -425.470553
Heat capacity at 298.15 K (cal/mol K): 37.904
Atomization energy at 0 K (kcal/mol): -2118.1145863971
Atomization energy at 298.15 K (kcal/mol): -2132.238558969
Atomization enthalpy at 298.15 K (kcal/mol): -2145.279451007
Atomization free energy at 298.15 K (kcal/mol): -1963.658893628