Molecule SMILES: COCC12CCC1C2O
Rotational constants A, B, C (GHz): 3.09093, 1.00585, 0.90382
Dipole moment mu (Debye): 1.8978
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1400.5525
Zero-point vibrational energy (Hartree): 0.181571
Internal energy at 0 K (Hartree): -424.17909
Internal energy at 298.15 K (Hartree): -424.169602
Enthalpy at 298.15 K (Hartree): -424.168658
Free energy at 298.15 K (Hartree): -424.213805
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -1957.358703268
Atomization energy at 298.15 K (kcal/mol): -1970.068898063
Atomization enthalpy at 298.15 K (kcal/mol): -1981.923798091
Atomization free energy at 298.15 K (kcal/mol): -1816.2607945821