Molecule SMILES: CC1CC2OC12
Rotational constants A, B, C (GHz): 6.51241, 3.58887, 2.9665
Dipole moment mu (Debye): 1.8181
Isotropic polarizability alpha (Bohr^3): 52.62
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 504.2055
Zero-point vibrational energy (Hartree): 0.119783
Internal energy at 0 K (Hartree): -270.394309
Internal energy at 298.15 K (Hartree): -270.388733
Enthalpy at 298.15 K (Hartree): -270.387789
Free energy at 298.15 K (Hartree): -270.422993
Heat capacity at 298.15 K (cal/mol K): 21.008
Atomization energy at 0 K (kcal/mol): -1313.806808174
Atomization energy at 298.15 K (kcal/mol): -1322.750693951
Atomization enthalpy at 298.15 K (kcal/mol): -1330.456504471
Atomization free energy at 298.15 K (kcal/mol): -1223.30369514