Molecule SMILES: COC1(C)C=CC2OC12
Rotational constants A, B, C (GHz): 2.85202, 1.3871, 1.3299
Dipole moment mu (Debye): 2.7722
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1079.5778
Zero-point vibrational energy (Hartree): 0.157613
Internal energy at 0 K (Hartree): -422.993497
Internal energy at 298.15 K (Hartree): -422.984779
Enthalpy at 298.15 K (Hartree): -422.983835
Free energy at 298.15 K (Hartree): -423.02702
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -1841.2400453451
Atomization energy at 298.15 K (kcal/mol): -1852.6563165821
Atomization enthalpy at 298.15 K (kcal/mol): -1863.3252246
Atomization free energy at 298.15 K (kcal/mol): -1712.7651077031