Molecule SMILES: CC1COCCC1(C)C
Rotational constants A, B, C (GHz): 2.05236, 1.57563, 1.15396
Dipole moment mu (Debye): 1.3155
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1226.1527
Zero-point vibrational energy (Hartree): 0.229423
Internal energy at 0 K (Hartree): -389.511285
Internal energy at 298.15 K (Hartree): -389.501608
Enthalpy at 298.15 K (Hartree): -389.500664
Free energy at 298.15 K (Hartree): -389.5447
Heat capacity at 298.15 K (cal/mol K): 38.561
Atomization energy at 0 K (kcal/mol): -2301.804668458
Atomization energy at 298.15 K (kcal/mol): -2317.951102537
Atomization enthalpy at 298.15 K (kcal/mol): -2332.177986585
Atomization free energy at 298.15 K (kcal/mol): -2133.4050982