Molecule SMILES: COC1C2C1C1OCC21
Rotational constants A, B, C (GHz): 3.87456, 1.12717, 1.07678
Dipole moment mu (Debye): 0.8203
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1197.7087
Zero-point vibrational energy (Hartree): 0.159113
Internal energy at 0 K (Hartree): -422.940948
Internal energy at 298.15 K (Hartree): -422.93305
Enthalpy at 298.15 K (Hartree): -422.932106
Free energy at 298.15 K (Hartree): -422.973502
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1808.2650749041
Atomization energy at 298.15 K (kcal/mol): -1820.1959035211
Atomization enthalpy at 298.15 K (kcal/mol): -1830.864811539
Atomization free energy at 298.15 K (kcal/mol): -1679.182081041