Molecule SMILES: COC12CC1CCOC2
Rotational constants A, B, C (GHz): 3.12039, 1.29387, 1.08836
Dipole moment mu (Debye): 0.523
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1193.7393
Zero-point vibrational energy (Hartree): 0.183356
Internal energy at 0 K (Hartree): -424.204629
Internal energy at 298.15 K (Hartree): -424.196007
Enthalpy at 298.15 K (Hartree): -424.195062
Free energy at 298.15 K (Hartree): -424.23778
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1973.3846556191
Atomization energy at 298.15 K (kcal/mol): -1986.6382732081
Atomization enthalpy at 298.15 K (kcal/mol): -1998.492545727
Atomization free energy at 298.15 K (kcal/mol): -1831.305322857