Molecule SMILES: CCOC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 2.10565, 1.29663, 0.93647
Dipole moment mu (Debye): 1.0164
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1383.9532
Zero-point vibrational energy (Hartree): 0.204114
Internal energy at 0 K (Hartree): -388.253417
Internal energy at 298.15 K (Hartree): -388.243492
Enthalpy at 298.15 K (Hartree): -388.242548
Free energy at 298.15 K (Hartree): -388.288849
Heat capacity at 298.15 K (cal/mol K): 37.268
Atomization energy at 0 K (kcal/mol): -2140.3327975601
Atomization energy at 298.15 K (kcal/mol): -2154.546503919
Atomization enthalpy at 298.15 K (kcal/mol): -2167.587395957
Atomization free energy at 298.15 K (kcal/mol): -1986.569874727