Molecule SMILES: C1CC2(C1)CCCOC2
Rotational constants A, B, C (GHz): 3.12891, 1.27394, 1.13864
Dipole moment mu (Debye): 1.2524
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1199.6309
Zero-point vibrational energy (Hartree): 0.208549
Internal energy at 0 K (Hartree): -388.294283
Internal energy at 298.15 K (Hartree): -388.286124
Enthalpy at 298.15 K (Hartree): -388.28518
Free energy at 298.15 K (Hartree): -388.326786
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -2165.9765803541
Atomization energy at 298.15 K (kcal/mol): -2181.2984676071
Atomization enthalpy at 298.15 K (kcal/mol): -2194.339359645
Atomization free energy at 298.15 K (kcal/mol): -2010.3756836601