Molecule SMILES: C1CC11CC2COC12
Rotational constants A, B, C (GHz): 4.27777, 1.81279, 1.56675
Dipole moment mu (Debye): 1.6825
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 870.1794
Zero-point vibrational energy (Hartree): 0.154774
Internal energy at 0 K (Hartree): -347.751344
Internal energy at 298.15 K (Hartree): -347.744468
Enthalpy at 298.15 K (Hartree): -347.743524
Free energy at 298.15 K (Hartree): -347.782549
Heat capacity at 298.15 K (cal/mol K): 26.984
Atomization energy at 0 K (kcal/mol): -1729.8107621791
Atomization energy at 298.15 K (kcal/mol): -1741.4943522501
Atomization enthalpy at 298.15 K (kcal/mol): -1751.570891772
Atomization free energy at 298.15 K (kcal/mol): -1609.2644007521