Molecule SMILES: CC1OCC=C2COC12
Rotational constants A, B, C (GHz): 2.63037, 1.71816, 1.2921
Dipole moment mu (Debye): 1.665
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1026.8039
Zero-point vibrational energy (Hartree): 0.160097
Internal energy at 0 K (Hartree): -422.997632
Internal energy at 298.15 K (Hartree): -422.989747
Enthalpy at 298.15 K (Hartree): -422.988803
Free energy at 298.15 K (Hartree): -423.029715
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1843.8347950601
Atomization energy at 298.15 K (kcal/mol): -1855.7737812941
Atomization enthalpy at 298.15 K (kcal/mol): -1866.442689312
Atomization free energy at 298.15 K (kcal/mol): -1714.4562444581