Molecule SMILES: C1C2C3C1C21COCC31
Rotational constants A, B, C (GHz): 3.7505, 1.60762, 1.39165
Dipole moment mu (Debye): 1.6617
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 967.0724
Zero-point vibrational energy (Hartree): 0.161649
Internal energy at 0 K (Hartree): -385.790538
Internal energy at 298.15 K (Hartree): -385.783916
Enthalpy at 298.15 K (Hartree): -385.782971
Free energy at 298.15 K (Hartree): -385.82145
Heat capacity at 298.15 K (cal/mol K): 27.455
Atomization energy at 0 K (kcal/mol): -1850.5572989771
Atomization energy at 298.15 K (kcal/mol): -1863.2894565871
Atomization enthalpy at 298.15 K (kcal/mol): -1873.957737096
Atomization free energy at 298.15 K (kcal/mol): -1720.6999590081