Molecule SMILES: C1CC1CC2COC2
Rotational constants A, B, C (GHz): 6.0988, 0.95883, 0.92798
Dipole moment mu (Debye): 1.9228
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1302.3134
Zero-point vibrational energy (Hartree): 0.177584
Internal energy at 0 K (Hartree): -348.967147
Internal energy at 298.15 K (Hartree): -348.958911
Enthalpy at 298.15 K (Hartree): -348.957967
Free energy at 298.15 K (Hartree): -349.001083
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1864.8864669921
Atomization energy at 298.15 K (kcal/mol): -1877.4937503111
Atomization enthalpy at 298.15 K (kcal/mol): -1888.756281843
Atomization free energy at 298.15 K (kcal/mol): -1732.6828708721