Molecule SMILES: CCC1(C)CC2(C)OC12
Rotational constants A, B, C (GHz): 3.10944, 1.1109, 1.03529
Dipole moment mu (Debye): 1.7375
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1325.0605
Zero-point vibrational energy (Hartree): 0.203345
Internal energy at 0 K (Hartree): -388.272395
Internal energy at 298.15 K (Hartree): -388.262499
Enthalpy at 298.15 K (Hartree): -388.261555
Free energy at 298.15 K (Hartree): -388.306474
Heat capacity at 298.15 K (cal/mol K): 38.056
Atomization energy at 0 K (kcal/mol): -2152.2416633621
Atomization energy at 298.15 K (kcal/mol): -2166.4735674821
Atomization enthalpy at 298.15 K (kcal/mol): -2179.51445952
Atomization free energy at 298.15 K (kcal/mol): -1997.6297208521