Molecule SMILES: CC1CC2(COC2C)C1
Rotational constants A, B, C (GHz): 3.21081, 1.05871, 0.93474
Dipole moment mu (Debye): 1.8774
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1380.6553
Zero-point vibrational energy (Hartree): 0.204864
Internal energy at 0 K (Hartree): -388.272064
Internal energy at 298.15 K (Hartree): -388.262591
Enthalpy at 298.15 K (Hartree): -388.261647
Free energy at 298.15 K (Hartree): -388.30659
Heat capacity at 298.15 K (cal/mol K): 35.928
Atomization energy at 0 K (kcal/mol): -2152.0339578831
Atomization energy at 298.15 K (kcal/mol): -2166.5312983101
Atomization enthalpy at 298.15 K (kcal/mol): -2179.572190348
Atomization free energy at 298.15 K (kcal/mol): -1997.7025118961