Molecule SMILES: OCC1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.14476, 1.28842, 1.27014
Dipole moment mu (Debye): 2.4915
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1037.3893
Zero-point vibrational energy (Hartree): 0.149336
Internal energy at 0 K (Hartree): -401.850153
Internal energy at 298.15 K (Hartree): -401.843096
Enthalpy at 298.15 K (Hartree): -401.842152
Free energy at 298.15 K (Hartree): -401.881888
Heat capacity at 298.15 K (cal/mol K): 28.062
Atomization energy at 0 K (kcal/mol): -1739.362076668
Atomization energy at 298.15 K (kcal/mol): -1750.9320876101
Atomization enthalpy at 298.15 K (kcal/mol): -1761.007999623
Atomization free energy at 298.15 K (kcal/mol): -1616.3985505731