Molecule SMILES: C1CC2COCC12
Rotational constants A, B, C (GHz): 4.45651, 2.92616, 2.27501
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 648.7122
Zero-point vibrational energy (Hartree): 0.151225
Internal energy at 0 K (Hartree): -309.71344
Internal energy at 298.15 K (Hartree): -309.707473
Enthalpy at 298.15 K (Hartree): -309.706529
Free energy at 298.15 K (Hartree): -309.743542
Heat capacity at 298.15 K (cal/mol K): 23.05
Atomization energy at 0 K (kcal/mol): -1609.873711991
Atomization energy at 298.15 K (kcal/mol): -1621.23852749
Atomization enthalpy at 298.15 K (kcal/mol): -1630.722698516
Atomization free energy at 298.15 K (kcal/mol): -1497.762326542