Molecule SMILES: C1CC(C1)OCC2CC2
Rotational constants A, B, C (GHz): 5.09756, 0.67397, 0.65996
Dipole moment mu (Debye): 0.8371
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1819.6808
Zero-point vibrational energy (Hartree): 0.205691
Internal energy at 0 K (Hartree): -388.258928
Internal energy at 298.15 K (Hartree): -388.2495
Enthalpy at 298.15 K (Hartree): -388.248556
Free energy at 298.15 K (Hartree): -388.294556
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -2143.7909996591
Atomization energy at 298.15 K (kcal/mol): -2158.3165779911
Atomization enthalpy at 298.15 K (kcal/mol): -2171.357470029
Atomization free energy at 298.15 K (kcal/mol): -1990.15106859