Molecule SMILES: O=C1COC2CC=CC12
Rotational constants A, B, C (GHz): 3.00577, 1.64683, 1.20924
Dipole moment mu (Debye): 2.1512
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1014.5316
Zero-point vibrational energy (Hartree): 0.137411
Internal energy at 0 K (Hartree): -421.859706
Internal energy at 298.15 K (Hartree): -421.85252
Enthalpy at 298.15 K (Hartree): -421.851576
Free energy at 298.15 K (Hartree): -421.891704
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1757.6276086401
Atomization energy at 298.15 K (kcal/mol): -1768.228118177
Atomization enthalpy at 298.15 K (kcal/mol): -1777.711034185
Atomization free energy at 298.15 K (kcal/mol): -1641.566681545