Molecule SMILES: CC1(C)OC1(C)C1CC1
Rotational constants A, B, C (GHz): 2.64911, 1.34275, 1.04175
Dipole moment mu (Debye): 1.6938
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 1267.2723
Zero-point vibrational energy (Hartree): 0.202607
Internal energy at 0 K (Hartree): -388.275487
Internal energy at 298.15 K (Hartree): -388.265075
Enthalpy at 298.15 K (Hartree): -388.264131
Free energy at 298.15 K (Hartree): -388.310446
Heat capacity at 298.15 K (cal/mol K): 39.1
Atomization energy at 0 K (kcal/mol): -2154.18192119
Atomization energy at 298.15 K (kcal/mol): -2168.0900306661
Atomization enthalpy at 298.15 K (kcal/mol): -2181.130922704
Atomization free energy at 298.15 K (kcal/mol): -2000.1221866