Molecule SMILES: OC12C3C4C3C3C1C2C43
Rotational constants A, B, C (GHz): 3.33163, 2.02726, 1.74569
Dipole moment mu (Debye): 1.3632
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 824.3666
Zero-point vibrational energy (Hartree): 0.138028
Internal energy at 0 K (Hartree): -384.619224
Internal energy at 298.15 K (Hartree): -384.613314
Enthalpy at 298.15 K (Hartree): -384.61237
Free energy at 298.15 K (Hartree): -384.648965
Heat capacity at 298.15 K (cal/mol K): 26.421
Atomization energy at 0 K (kcal/mol): -1743.398842065
Atomization energy at 298.15 K (kcal/mol): -1754.8006805951
Atomization enthalpy at 298.15 K (kcal/mol): -1764.283596603
Atomization free energy at 298.15 K (kcal/mol): -1626.177650829