Molecule SMILES: C1OC2=NCCC12
Rotational constants A, B, C (GHz): 5.69157, 2.85855, 2.07487
Dipole moment mu (Debye): 3.6718
Isotropic polarizability alpha (Bohr^3): 57.59
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 621.3618
Zero-point vibrational energy (Hartree): 0.115969
Internal energy at 0 K (Hartree): -324.551432
Internal energy at 298.15 K (Hartree): -324.546003
Enthalpy at 298.15 K (Hartree): -324.545059
Free energy at 298.15 K (Hartree): -324.580464
Heat capacity at 298.15 K (cal/mol K): 21.01
Atomization energy at 0 K (kcal/mol): -1359.950682489
Atomization energy at 298.15 K (kcal/mol): -1368.986812089
Atomization enthalpy at 298.15 K (kcal/mol): -1376.6919951
Atomization free energy at 298.15 K (kcal/mol): -1266.916198149