Molecule SMILES: C1C2CC1COCOC2
Rotational constants A, B, C (GHz): 2.13399, 2.02329, 1.30993
Dipole moment mu (Debye): 2.1424
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1038.9466
Zero-point vibrational energy (Hartree): 0.18555
Internal energy at 0 K (Hartree): -424.204866
Internal energy at 298.15 K (Hartree): -424.197262
Enthalpy at 298.15 K (Hartree): -424.196318
Free energy at 298.15 K (Hartree): -424.236647
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1973.5333752521
Atomization energy at 298.15 K (kcal/mol): -1987.4257970031
Atomization enthalpy at 298.15 K (kcal/mol): -1999.2806970311
Atomization free energy at 298.15 K (kcal/mol): -1830.5943551601