Molecule SMILES: CCCC1CC2(C)OC12
Rotational constants A, B, C (GHz): 4.75822, 0.76043, 0.72542
Dipole moment mu (Debye): 1.7897
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1693.9951
Zero-point vibrational energy (Hartree): 0.204086
Internal energy at 0 K (Hartree): -388.270234
Internal energy at 298.15 K (Hartree): -388.260358
Enthalpy at 298.15 K (Hartree): -388.259414
Free energy at 298.15 K (Hartree): -388.305218
Heat capacity at 298.15 K (cal/mol K): 36.909
Atomization energy at 0 K (kcal/mol): -2150.8856164131
Atomization energy at 298.15 K (kcal/mol): -2165.1300707131
Atomization enthalpy at 298.15 K (kcal/mol): -2178.170962751
Atomization free energy at 298.15 K (kcal/mol): -1996.8415695481