Molecule SMILES: CC1COCC2OC12C
Rotational constants A, B, C (GHz): 2.23859, 1.75615, 1.19933
Dipole moment mu (Debye): 1.2797
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1114.6935
Zero-point vibrational energy (Hartree): 0.182586
Internal energy at 0 K (Hartree): -424.224147
Internal energy at 298.15 K (Hartree): -424.215389
Enthalpy at 298.15 K (Hartree): -424.214444
Free energy at 298.15 K (Hartree): -424.257092
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1985.6323762811
Atomization energy at 298.15 K (kcal/mol): -1998.8006526461
Atomization enthalpy at 298.15 K (kcal/mol): -2010.654925165
Atomization free energy at 298.15 K (kcal/mol): -1843.423776665