Molecule SMILES: CCC1OC(=NC)C1N
Rotational constants A, B, C (GHz): 2.35126, 1.15325, 0.8637
Dipole moment mu (Debye): 1.1369
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1431.4484
Zero-point vibrational energy (Hartree): 0.181764
Internal energy at 0 K (Hartree): -420.403614
Internal energy at 298.15 K (Hartree): -420.393201
Enthalpy at 298.15 K (Hartree): -420.392257
Free energy at 298.15 K (Hartree): -420.439578
Heat capacity at 298.15 K (cal/mol K): 36.777
Atomization energy at 0 K (kcal/mol): -1937.374424145
Atomization energy at 298.15 K (kcal/mol): -1949.503545606
Atomization enthalpy at 298.15 K (kcal/mol): -1961.358445634
Atomization free energy at 298.15 K (kcal/mol): -1796.700084034