Molecule SMILES: CC1OC2CC2C1CO
Rotational constants A, B, C (GHz): 2.64528, 1.38547, 1.10496
Dipole moment mu (Debye): 2.4474
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1169.3014
Zero-point vibrational energy (Hartree): 0.182891
Internal energy at 0 K (Hartree): -424.207058
Internal energy at 298.15 K (Hartree): -424.198217
Enthalpy at 298.15 K (Hartree): -424.197273
Free energy at 298.15 K (Hartree): -424.240337
Heat capacity at 298.15 K (cal/mol K): 34.295
Atomization energy at 0 K (kcal/mol): -1974.9088749801
Atomization energy at 298.15 K (kcal/mol): -1988.025068098
Atomization enthalpy at 298.15 K (kcal/mol): -1999.879968126
Atomization free energy at 298.15 K (kcal/mol): -1832.90986337