Molecule SMILES: COC1COC(C)C=C1
Rotational constants A, B, C (GHz): 3.14817, 1.08629, 0.99461
Dipole moment mu (Debye): 2.054
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1324.63
Zero-point vibrational energy (Hartree): 0.181958
Internal energy at 0 K (Hartree): -424.220338
Internal energy at 298.15 K (Hartree): -424.211073
Enthalpy at 298.15 K (Hartree): -424.210129
Free energy at 298.15 K (Hartree): -424.254764
Heat capacity at 298.15 K (cal/mol K): 34.434
Atomization energy at 0 K (kcal/mol): -1983.2421945001
Atomization energy at 298.15 K (kcal/mol): -1996.092323802
Atomization enthalpy at 298.15 K (kcal/mol): -2007.94722383
Atomization free energy at 298.15 K (kcal/mol): -1841.9629357131