Molecule SMILES: C1CC2OC12
Rotational constants A, B, C (GHz): 9.60877, 6.57366, 5.00982
Dipole moment mu (Debye): 1.8518
Isotropic polarizability alpha (Bohr^3): 41.8
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 317.7261
Zero-point vibrational energy (Hartree): 0.091787
Internal energy at 0 K (Hartree): -231.102112
Internal energy at 298.15 K (Hartree): -231.097923
Enthalpy at 298.15 K (Hartree): -231.096979
Free energy at 298.15 K (Hartree): -231.128841
Heat capacity at 298.15 K (cal/mol K): 15.427
Atomization energy at 0 K (kcal/mol): -1034.641231763
Atomization energy at 298.15 K (kcal/mol): -1041.789186782
Atomization enthalpy at 298.15 K (kcal/mol): -1047.716636796
Atomization free energy at 298.15 K (kcal/mol): -965.409418811