Molecule SMILES: O=CC1=CCC2OCC12
Rotational constants A, B, C (GHz): 3.02066, 1.44295, 1.07912
Dipole moment mu (Debye): 2.7351
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1097.2232
Zero-point vibrational energy (Hartree): 0.136887
Internal energy at 0 K (Hartree): -421.833574
Internal energy at 298.15 K (Hartree): -421.826082
Enthalpy at 298.15 K (Hartree): -421.825137
Free energy at 298.15 K (Hartree): -421.865947
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1741.2295434521
Atomization energy at 298.15 K (kcal/mol): -1751.6380352351
Atomization enthalpy at 298.15 K (kcal/mol): -1761.120323734
Atomization free energy at 298.15 K (kcal/mol): -1625.4039322321