Molecule SMILES: O=C1OC2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.78884, 1.61412, 1.49872
Dipole moment mu (Debye): 4.3789
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 908.1124
Zero-point vibrational energy (Hartree): 0.140149
Internal energy at 0 K (Hartree): -421.861473
Internal energy at 298.15 K (Hartree): -421.855488
Enthalpy at 298.15 K (Hartree): -421.854543
Free energy at 298.15 K (Hartree): -421.89167
Heat capacity at 298.15 K (cal/mol K): 25.354
Atomization energy at 0 K (kcal/mol): -1758.736417043
Atomization energy at 298.15 K (kcal/mol): -1770.090564889
Atomization enthalpy at 298.15 K (kcal/mol): -1779.572853388
Atomization free energy at 298.15 K (kcal/mol): -1641.545346239