Molecule SMILES: OCC1C2C3CN=C1N23
Rotational constants A, B, C (GHz): 3.45168, 1.53908, 1.27537
Dipole moment mu (Debye): 3.0295
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 993.8899
Zero-point vibrational energy (Hartree): 0.137505
Internal energy at 0 K (Hartree): -417.89672
Internal energy at 298.15 K (Hartree): -417.889654
Enthalpy at 298.15 K (Hartree): -417.88871
Free energy at 298.15 K (Hartree): -417.928327
Heat capacity at 298.15 K (cal/mol K): 27.914
Atomization energy at 0 K (kcal/mol): -1619.9791169271
Atomization energy at 298.15 K (kcal/mol): -1630.6543000351
Atomization enthalpy at 298.15 K (kcal/mol): -1640.137216043
Atomization free energy at 298.15 K (kcal/mol): -1503.3126436471