Molecule SMILES: OC12C3OC1CC=CC23
Rotational constants A, B, C (GHz): 2.6267, 1.75404, 1.64335
Dipole moment mu (Debye): 2.1583
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 916.5073
Zero-point vibrational energy (Hartree): 0.137095
Internal energy at 0 K (Hartree): -421.789583
Internal energy at 298.15 K (Hartree): -421.782556
Enthalpy at 298.15 K (Hartree): -421.781612
Free energy at 298.15 K (Hartree): -421.820554
Heat capacity at 298.15 K (cal/mol K): 28.811
Atomization energy at 0 K (kcal/mol): -1713.624795033
Atomization energy at 298.15 K (kcal/mol): -1724.325078501
Atomization enthalpy at 298.15 K (kcal/mol): -1733.807994509
Atomization free energy at 298.15 K (kcal/mol): -1596.919416195