Molecule SMILES: O=C1C2CC1C1OC1C2
Rotational constants A, B, C (GHz): 2.55269, 1.84902, 1.67179
Dipole moment mu (Debye): 4.1629
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 898.1627
Zero-point vibrational energy (Hartree): 0.137868
Internal energy at 0 K (Hartree): -421.8198
Internal energy at 298.15 K (Hartree): -421.813091
Enthalpy at 298.15 K (Hartree): -421.812146
Free energy at 298.15 K (Hartree): -421.850692
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1732.5862344861
Atomization energy at 298.15 K (kcal/mol): -1743.486065816
Atomization enthalpy at 298.15 K (kcal/mol): -1752.968354315
Atomization free energy at 298.15 K (kcal/mol): -1615.8312824371