Molecule SMILES: CC12C3CC1C1C3OC21
Rotational constants A, B, C (GHz): 2.64071, 2.16276, 1.70852
Dipole moment mu (Debye): 1.7275
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 885.1447
Zero-point vibrational energy (Hartree): 0.161569
Internal energy at 0 K (Hartree): -385.838197
Internal energy at 298.15 K (Hartree): -385.831681
Enthalpy at 298.15 K (Hartree): -385.830737
Free energy at 298.15 K (Hartree): -385.868629
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1880.463750408
Atomization energy at 298.15 K (kcal/mol): -1893.2624239721
Atomization enthalpy at 298.15 K (kcal/mol): -1903.93133199
Atomization free energy at 298.15 K (kcal/mol): -1750.3052061191