Molecule SMILES: CCC1OC2(C)CCC12
Rotational constants A, B, C (GHz): 2.8607, 1.22139, 1.02808
Dipole moment mu (Debye): 1.4755
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1305.2304
Zero-point vibrational energy (Hartree): 0.204978
Internal energy at 0 K (Hartree): -388.276392
Internal energy at 298.15 K (Hartree): -388.266963
Enthalpy at 298.15 K (Hartree): -388.266019
Free energy at 298.15 K (Hartree): -388.310678
Heat capacity at 298.15 K (cal/mol K): 36.06
Atomization energy at 0 K (kcal/mol): -2154.749816835
Atomization energy at 298.15 K (kcal/mol): -2169.274767658
Atomization enthalpy at 298.15 K (kcal/mol): -2182.315659696
Atomization free energy at 298.15 K (kcal/mol): -2000.267768688