Molecule SMILES: CC1CCOC2COC12
Rotational constants A, B, C (GHz): 2.24452, 1.85029, 1.17108
Dipole moment mu (Debye): 1.6376
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1106.9561
Zero-point vibrational energy (Hartree): 0.184234
Internal energy at 0 K (Hartree): -424.217083
Internal energy at 298.15 K (Hartree): -424.208957
Enthalpy at 298.15 K (Hartree): -424.208012
Free energy at 298.15 K (Hartree): -424.249612
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1981.1996527051
Atomization energy at 298.15 K (kcal/mol): -1994.764514758
Atomization enthalpy at 298.15 K (kcal/mol): -2006.618787277
Atomization free energy at 298.15 K (kcal/mol): -1838.730009345