Molecule SMILES: C1NC2=NCCC3OC123
Rotational constants A, B, C (GHz): 2.83002, 1.91304, 1.31745
Dipole moment mu (Debye): 3.0046
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 960.4995
Zero-point vibrational energy (Hartree): 0.138579
Internal energy at 0 K (Hartree): -417.979057
Internal energy at 298.15 K (Hartree): -417.972104
Enthalpy at 298.15 K (Hartree): -417.97116
Free energy at 298.15 K (Hartree): -418.010062
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1671.64632546
Atomization energy at 298.15 K (kcal/mol): -1682.392417085
Atomization enthalpy at 298.15 K (kcal/mol): -1691.875333093
Atomization free energy at 298.15 K (kcal/mol): -1554.602091762