Molecule SMILES: COCCC12CCC1O2
Rotational constants A, B, C (GHz): 5.08654, 0.71045, 0.68556
Dipole moment mu (Debye): 1.3059
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1718.2106
Zero-point vibrational energy (Hartree): 0.180894
Internal energy at 0 K (Hartree): -424.179292
Internal energy at 298.15 K (Hartree): -424.169764
Enthalpy at 298.15 K (Hartree): -424.16882
Free energy at 298.15 K (Hartree): -424.214673
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1957.485460086
Atomization energy at 298.15 K (kcal/mol): -1970.1705545211
Atomization enthalpy at 298.15 K (kcal/mol): -1982.025454549
Atomization free energy at 298.15 K (kcal/mol): -1816.805472394