Molecule SMILES: O=C1OC2CC1C2
Rotational constants A, B, C (GHz): 5.44807, 2.7785, 2.56433
Dipole moment mu (Debye): 4.3454
Isotropic polarizability alpha (Bohr^3): 53.06
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 569.7038
Zero-point vibrational energy (Hartree): 0.104279
Internal energy at 0 K (Hartree): -344.469204
Internal energy at 298.15 K (Hartree): -344.464214
Enthalpy at 298.15 K (Hartree): -344.463269
Free energy at 298.15 K (Hartree): -344.497834
Heat capacity at 298.15 K (cal/mol K): 19.793
Atomization energy at 0 K (kcal/mol): -1320.622810932
Atomization energy at 298.15 K (kcal/mol): -1329.0458642391
Atomization enthalpy at 298.15 K (kcal/mol): -1336.157423736
Atomization free energy at 298.15 K (kcal/mol): -1234.073632107