Molecule SMILES: OC12CC1C1=CCOC21
Rotational constants A, B, C (GHz): 3.5732, 1.47008, 1.21807
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1025.121
Zero-point vibrational energy (Hartree): 0.136093
Internal energy at 0 K (Hartree): -421.759334
Internal energy at 298.15 K (Hartree): -421.751971
Enthalpy at 298.15 K (Hartree): -421.751026
Free energy at 298.15 K (Hartree): -421.790834
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1694.6432752921
Atomization energy at 298.15 K (kcal/mol): -1705.1327157361
Atomization enthalpy at 298.15 K (kcal/mol): -1714.615004235
Atomization free energy at 298.15 K (kcal/mol): -1578.2698487151