Molecule SMILES: COC1OCCC2CC12
Rotational constants A, B, C (GHz): 2.40939, 1.62089, 1.2429
Dipole moment mu (Debye): 0.4682
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1107.7609
Zero-point vibrational energy (Hartree): 0.183903
Internal energy at 0 K (Hartree): -424.210144
Internal energy at 298.15 K (Hartree): -424.201602
Enthalpy at 298.15 K (Hartree): -424.200657
Free energy at 298.15 K (Hartree): -424.243307
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1976.8453677541
Atomization energy at 298.15 K (kcal/mol): -1990.149186063
Atomization enthalpy at 298.15 K (kcal/mol): -2002.003458582
Atomization free energy at 298.15 K (kcal/mol): -1834.7735651