Molecule SMILES: O=CC1CCOC1
Rotational constants A, B, C (GHz): 6.33354, 1.76211, 1.51542
Dipole moment mu (Debye): 2.1429
Isotropic polarizability alpha (Bohr^3): 58.12
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 794.2651
Zero-point vibrational energy (Hartree): 0.125765
Internal energy at 0 K (Hartree): -345.665813
Internal energy at 298.15 K (Hartree): -345.659082
Enthalpy at 298.15 K (Hartree): -345.658138
Free energy at 298.15 K (Hartree): -345.697457
Heat capacity at 298.15 K (cal/mol K): 23.542
Atomization energy at 0 K (kcal/mol): -1443.6541079991
Atomization energy at 298.15 K (kcal/mol): -1452.761773625
Atomization enthalpy at 298.15 K (kcal/mol): -1461.059952641
Atomization free energy at 298.15 K (kcal/mol): -1345.625279528