Molecule SMILES: O=C1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.62512, 2.17157, 1.9851
Dipole moment mu (Debye): 4.4111
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 748.6959
Zero-point vibrational energy (Hartree): 0.13427
Internal energy at 0 K (Hartree): -383.798556
Internal energy at 298.15 K (Hartree): -383.79268
Enthalpy at 298.15 K (Hartree): -383.791736
Free energy at 298.15 K (Hartree): -383.828413
Heat capacity at 298.15 K (cal/mol K): 23.805
Atomization energy at 0 K (kcal/mol): -1623.1034842381
Atomization energy at 298.15 K (kcal/mol): -1633.636850312
Atomization enthalpy at 298.15 K (kcal/mol): -1642.527397824
Atomization free energy at 298.15 K (kcal/mol): -1514.826178779