Molecule SMILES: COCC12COC1C2C
Rotational constants A, B, C (GHz): 3.45585, 0.97416, 0.86837
Dipole moment mu (Debye): 2.6339
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1433.8248
Zero-point vibrational energy (Hartree): 0.180921
Internal energy at 0 K (Hartree): -424.169159
Internal energy at 298.15 K (Hartree): -424.159567
Enthalpy at 298.15 K (Hartree): -424.158622
Free energy at 298.15 K (Hartree): -424.203997
Heat capacity at 298.15 K (cal/mol K): 34.788
Atomization energy at 0 K (kcal/mol): -1951.126911389
Atomization energy at 298.15 K (kcal/mol): -1963.771845248
Atomization enthalpy at 298.15 K (kcal/mol): -1975.626117767
Atomization free energy at 298.15 K (kcal/mol): -1810.10618631