Molecule SMILES: CCC12C3C4OC1C4N23
Rotational constants A, B, C (GHz): 3.69829, 1.43823, 1.34002
Dipole moment mu (Debye): 0.3314
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1019.6268
Zero-point vibrational energy (Hartree): 0.148305
Internal energy at 0 K (Hartree): -401.855439
Internal energy at 298.15 K (Hartree): -401.848266
Enthalpy at 298.15 K (Hartree): -401.847322
Free energy at 298.15 K (Hartree): -401.887257
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1742.6790892421
Atomization energy at 298.15 K (kcal/mol): -1754.1763091401
Atomization enthalpy at 298.15 K (kcal/mol): -1764.252221153
Atomization free energy at 298.15 K (kcal/mol): -1619.767646394