Molecule SMILES: C1C2C1C1OC2C11CO1
Rotational constants A, B, C (GHz): 3.03319, 1.86533, 1.50413
Dipole moment mu (Debye): 0.123
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 904.6776
Zero-point vibrational energy (Hartree): 0.13725
Internal energy at 0 K (Hartree): -421.740696
Internal energy at 298.15 K (Hartree): -421.734207
Enthalpy at 298.15 K (Hartree): -421.733263
Free energy at 298.15 K (Hartree): -421.771213
Heat capacity at 298.15 K (cal/mol K): 27.25
Atomization energy at 0 K (kcal/mol): -1682.9477625501
Atomization energy at 298.15 K (kcal/mol): -1693.9856458601
Atomization enthalpy at 298.15 K (kcal/mol): -1703.4685618681
Atomization free energy at 298.15 K (kcal/mol): -1565.957494626