Molecule SMILES: O=CC1CCOC1=O
Rotational constants A, B, C (GHz): 3.18971, 1.93412, 1.30997
Dipole moment mu (Debye): 3.5785
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 887.2071
Zero-point vibrational energy (Hartree): 0.107409
Internal energy at 0 K (Hartree): -419.73141
Internal energy at 298.15 K (Hartree): -419.724251
Enthalpy at 298.15 K (Hartree): -419.723307
Free energy at 298.15 K (Hartree): -419.763645
Heat capacity at 298.15 K (cal/mol K): 25.07
Atomization energy at 0 K (kcal/mol): -1444.635532075
Atomization energy at 298.15 K (kcal/mol): -1452.586071105
Atomization enthalpy at 298.15 K (kcal/mol): -1460.290626607
Atomization free energy at 298.15 K (kcal/mol): -1350.9653811181