Molecule SMILES: CC1=CCOC1CO
Rotational constants A, B, C (GHz): 2.91649, 1.81333, 1.20477
Dipole moment mu (Debye): 2.7884
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1012.1442
Zero-point vibrational energy (Hartree): 0.153529
Internal energy at 0 K (Hartree): -384.945454
Internal energy at 298.15 K (Hartree): -384.93717
Enthalpy at 298.15 K (Hartree): -384.936226
Free energy at 298.15 K (Hartree): -384.978372
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1714.940681406
Atomization energy at 298.15 K (kcal/mol): -1725.740111296
Atomization enthalpy at 298.15 K (kcal/mol): -1735.816650818
Atomization free energy at 298.15 K (kcal/mol): -1595.213219224