Molecule SMILES: CC12C3CCC1OCC23
Rotational constants A, B, C (GHz): 2.17978, 1.9204, 1.66281
Dipole moment mu (Debye): 1.6358
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 985.2726
Zero-point vibrational energy (Hartree): 0.185299
Internal energy at 0 K (Hartree): -387.10265
Internal energy at 298.15 K (Hartree): -387.095012
Enthalpy at 298.15 K (Hartree): -387.094068
Free energy at 298.15 K (Hartree): -387.134461
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -2046.067768071
Atomization energy at 298.15 K (kcal/mol): -2059.9394820251
Atomization enthalpy at 298.15 K (kcal/mol): -2071.794382053
Atomization free energy at 298.15 K (kcal/mol): -1903.4035969211