Molecule SMILES: COC1CC(OC)C=C1
Rotational constants A, B, C (GHz): 4.95302, 0.8087, 0.74232
Dipole moment mu (Debye): 2.0492
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1596.3257
Zero-point vibrational energy (Hartree): 0.18131
Internal energy at 0 K (Hartree): -424.211961
Internal energy at 298.15 K (Hartree): -424.20228
Enthalpy at 298.15 K (Hartree): -424.201336
Free energy at 298.15 K (Hartree): -424.247181
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1977.985551607
Atomization energy at 298.15 K (kcal/mol): -1990.5746371651
Atomization enthalpy at 298.15 K (kcal/mol): -2002.429537193
Atomization free energy at 298.15 K (kcal/mol): -1837.204534966