Molecule SMILES: O=C1C2COC1C21CC1
Rotational constants A, B, C (GHz): 2.58196, 1.76993, 1.36267
Dipole moment mu (Debye): 2.9495
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 977.9748
Zero-point vibrational energy (Hartree): 0.136492
Internal energy at 0 K (Hartree): -421.787389
Internal energy at 298.15 K (Hartree): -421.780127
Enthalpy at 298.15 K (Hartree): -421.779183
Free energy at 298.15 K (Hartree): -421.81901
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1712.2480402871
Atomization energy at 298.15 K (kcal/mol): -1722.80085914
Atomization enthalpy at 298.15 K (kcal/mol): -1732.283775148
Atomization free energy at 298.15 K (kcal/mol): -1595.950542299