Molecule SMILES: O=C1C2OC3CC1CC23
Rotational constants A, B, C (GHz): 2.63566, 2.03592, 1.72906
Dipole moment mu (Debye): 3.7517
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 858.6639
Zero-point vibrational energy (Hartree): 0.13943
Internal energy at 0 K (Hartree): -421.839832
Internal energy at 298.15 K (Hartree): -421.833684
Enthalpy at 298.15 K (Hartree): -421.832739
Free energy at 298.15 K (Hartree): -421.870181
Heat capacity at 298.15 K (cal/mol K): 25.767
Atomization energy at 0 K (kcal/mol): -1745.1564947741
Atomization energy at 298.15 K (kcal/mol): -1756.408358653
Atomization enthalpy at 298.15 K (kcal/mol): -1765.890647152
Atomization free energy at 298.15 K (kcal/mol): -1628.060805338