Molecule SMILES: C1C2CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.65162, 2.46151, 2.37655
Dipole moment mu (Debye): 1.5201
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 707.0444
Zero-point vibrational energy (Hartree): 0.158323
Internal energy at 0 K (Hartree): -347.743999
Internal energy at 298.15 K (Hartree): -347.738678
Enthalpy at 298.15 K (Hartree): -347.737734
Free energy at 298.15 K (Hartree): -347.772988
Heat capacity at 298.15 K (cal/mol K): 23.834
Atomization energy at 0 K (kcal/mol): -1725.201708574
Atomization energy at 298.15 K (kcal/mol): -1737.8610751401
Atomization enthalpy at 298.15 K (kcal/mol): -1747.937614662
Atomization free energy at 298.15 K (kcal/mol): -1603.2647872031