Molecule SMILES: O=CC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.81408, 1.74631, 1.65566
Dipole moment mu (Debye): 2.0913
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 837.4172
Zero-point vibrational energy (Hartree): 0.130596
Internal energy at 0 K (Hartree): -383.733009
Internal energy at 298.15 K (Hartree): -383.726074
Enthalpy at 298.15 K (Hartree): -383.72513
Free energy at 298.15 K (Hartree): -383.76447
Heat capacity at 298.15 K (cal/mol K): 26.156
Atomization energy at 0 K (kcal/mol): -1581.972151815
Atomization energy at 298.15 K (kcal/mol): -1591.8409858581
Atomization enthalpy at 298.15 K (kcal/mol): -1600.73153337
Atomization free energy at 298.15 K (kcal/mol): -1474.701370792