Molecule SMILES: O=C1CC2CCC2O1
Rotational constants A, B, C (GHz): 4.31202, 1.82542, 1.54566
Dipole moment mu (Debye): 4.3348
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 839.9841
Zero-point vibrational energy (Hartree): 0.132443
Internal energy at 0 K (Hartree): -383.781428
Internal energy at 298.15 K (Hartree): -383.774924
Enthalpy at 298.15 K (Hartree): -383.773979
Free energy at 298.15 K (Hartree): -383.812527
Heat capacity at 298.15 K (cal/mol K): 24.93
Atomization energy at 0 K (kcal/mol): -1612.3555100861
Atomization energy at 298.15 K (kcal/mol): -1622.4948005081
Atomization enthalpy at 298.15 K (kcal/mol): -1631.384720511
Atomization free energy at 298.15 K (kcal/mol): -1504.857570805