Molecule SMILES: OC1CC2C3CC12OC3
Rotational constants A, B, C (GHz): 3.37194, 1.48707, 1.40503
Dipole moment mu (Debye): 2.6261
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 994.5642
Zero-point vibrational energy (Hartree): 0.160332
Internal energy at 0 K (Hartree): -422.926215
Internal energy at 298.15 K (Hartree): -422.919042
Enthalpy at 298.15 K (Hartree): -422.918097
Free energy at 298.15 K (Hartree): -422.957322
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -1799.0199848071
Atomization energy at 298.15 K (kcal/mol): -1811.405757449
Atomization enthalpy at 298.15 K (kcal/mol): -1822.074037958
Atomization free energy at 298.15 K (kcal/mol): -1669.0289854211