Molecule SMILES: CC12C3OC1C3C21OC1
Rotational constants A, B, C (GHz): 3.12425, 1.60238, 1.30807
Dipole moment mu (Debye): 1.8028
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 991.4604
Zero-point vibrational energy (Hartree): 0.134392
Internal energy at 0 K (Hartree): -421.705829
Internal energy at 298.15 K (Hartree): -421.698411
Enthalpy at 298.15 K (Hartree): -421.697467
Free energy at 298.15 K (Hartree): -421.737433
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -1661.0684062471
Atomization energy at 298.15 K (kcal/mol): -1671.5233336961
Atomization enthalpy at 298.15 K (kcal/mol): -1681.006249704
Atomization free energy at 298.15 K (kcal/mol): -1544.760240606