Molecule SMILES: O=C1COC11C2CC1C2
Rotational constants A, B, C (GHz): 3.09572, 1.64882, 1.24297
Dipole moment mu (Debye): 1.1461
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1005.1691
Zero-point vibrational energy (Hartree): 0.136323
Internal energy at 0 K (Hartree): -421.770644
Internal energy at 298.15 K (Hartree): -421.763504
Enthalpy at 298.15 K (Hartree): -421.762559
Free energy at 298.15 K (Hartree): -421.802305
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1701.7404020821
Atomization energy at 298.15 K (kcal/mol): -1712.369777033
Atomization enthalpy at 298.15 K (kcal/mol): -1721.852065532
Atomization free energy at 298.15 K (kcal/mol): -1585.468004454