Molecule SMILES: CC1COC2CC12
Rotational constants A, B, C (GHz): 4.37654, 2.72342, 2.0338
Dipole moment mu (Debye): 1.4629
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 691.3805
Zero-point vibrational energy (Hartree): 0.149842
Internal energy at 0 K (Hartree): -309.708282
Internal energy at 298.15 K (Hartree): -309.701884
Enthalpy at 298.15 K (Hartree): -309.700939
Free energy at 298.15 K (Hartree): -309.738208
Heat capacity at 298.15 K (cal/mol K): 25.026
Atomization energy at 0 K (kcal/mol): -1606.637020569
Atomization energy at 298.15 K (kcal/mol): -1617.731379689
Atomization enthalpy at 298.15 K (kcal/mol): -1627.214923206
Atomization free energy at 298.15 K (kcal/mol): -1494.415193536