Molecule SMILES: CC1COC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.70516, 1.48518, 1.18125
Dipole moment mu (Debye): 1.3142
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1157.9968
Zero-point vibrational energy (Hartree): 0.208366
Internal energy at 0 K (Hartree): -388.286834
Internal energy at 298.15 K (Hartree): -388.278737
Enthalpy at 298.15 K (Hartree): -388.277793
Free energy at 298.15 K (Hartree): -388.318853
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -2161.302265813
Atomization energy at 298.15 K (kcal/mol): -2176.663058624
Atomization enthalpy at 298.15 K (kcal/mol): -2189.703950662
Atomization free energy at 298.15 K (kcal/mol): -2005.397654763