Molecule SMILES: COCC12CCC1C2C
Rotational constants A, B, C (GHz): 2.92586, 1.03064, 0.90396
Dipole moment mu (Debye): 1.0917
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1441.0342
Zero-point vibrational energy (Hartree): 0.204971
Internal energy at 0 K (Hartree): -388.253518
Internal energy at 298.15 K (Hartree): -388.243686
Enthalpy at 298.15 K (Hartree): -388.242742
Free energy at 298.15 K (Hartree): -388.288484
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -2140.396175969
Atomization energy at 298.15 K (kcal/mol): -2154.6682406651
Atomization enthalpy at 298.15 K (kcal/mol): -2167.709132703
Atomization free energy at 298.15 K (kcal/mol): -1986.340833942