Molecule SMILES: C1C2C1C1CC2OCO1
Rotational constants A, B, C (GHz): 2.64822, 1.95184, 1.83547
Dipole moment mu (Debye): 1.8148
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 877.2485
Zero-point vibrational energy (Hartree): 0.163225
Internal energy at 0 K (Hartree): -423.007601
Internal energy at 298.15 K (Hartree): -423.00124
Enthalpy at 298.15 K (Hartree): -423.000296
Free energy at 298.15 K (Hartree): -423.037915
Heat capacity at 298.15 K (cal/mol K): 27.522
Atomization energy at 0 K (kcal/mol): -1850.0904322811
Atomization energy at 298.15 K (kcal/mol): -1862.9857422311
Atomization enthalpy at 298.15 K (kcal/mol): -1873.654650249
Atomization free energy at 298.15 K (kcal/mol): -1719.6018182581