Molecule SMILES: CCC1CC2COCC12
Rotational constants A, B, C (GHz): 2.95473, 1.20109, 1.08179
Dipole moment mu (Debye): 1.4516
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1264.0806
Zero-point vibrational energy (Hartree): 0.208029
Internal energy at 0 K (Hartree): -388.292248
Internal energy at 298.15 K (Hartree): -388.283696
Enthalpy at 298.15 K (Hartree): -388.282751
Free energy at 298.15 K (Hartree): -388.325739
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -2164.699599539
Atomization energy at 298.15 K (kcal/mol): -2179.7748757551
Atomization enthalpy at 298.15 K (kcal/mol): -2192.815140284
Atomization free energy at 298.15 K (kcal/mol): -2009.7186817371