Molecule SMILES: CC1CC2COC1C2C
Rotational constants A, B, C (GHz): 2.26728, 1.68837, 1.41002
Dipole moment mu (Debye): 1.633
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1089.6203
Zero-point vibrational energy (Hartree): 0.208469
Internal energy at 0 K (Hartree): -388.311983
Internal energy at 298.15 K (Hartree): -388.303708
Enthalpy at 298.15 K (Hartree): -388.302764
Free energy at 298.15 K (Hartree): -388.344195
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -2177.083489654
Atomization energy at 298.15 K (kcal/mol): -2192.332585863
Atomization enthalpy at 298.15 K (kcal/mol): -2205.373477901
Atomization free energy at 298.15 K (kcal/mol): -2021.2999878411