Molecule SMILES: CC12C3C1C1OC2CC31
Rotational constants A, B, C (GHz): 2.87825, 1.93168, 1.84205
Dipole moment mu (Debye): 1.5551
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.1
HOMO-LUMO gap (Hartree): 0.344
Electronic spatial extent r2 (Bohr^2): 878.4363
Zero-point vibrational energy (Hartree): 0.162261
Internal energy at 0 K (Hartree): -385.872434
Internal energy at 298.15 K (Hartree): -385.866019
Enthalpy at 298.15 K (Hartree): -385.865075
Free energy at 298.15 K (Hartree): -385.902775
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1901.947776041
Atomization energy at 298.15 K (kcal/mol): -1914.8098280141
Atomization enthalpy at 298.15 K (kcal/mol): -1925.478736032
Atomization free energy at 298.15 K (kcal/mol): -1771.7321284331