Molecule SMILES: OCC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 3.61193, 1.24773, 0.98613
Dipole moment mu (Debye): 3.8584
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1151.6557
Zero-point vibrational energy (Hartree): 0.126189
Internal energy at 0 K (Hartree): -434.016657
Internal energy at 298.15 K (Hartree): -434.009006
Enthalpy at 298.15 K (Hartree): -434.008062
Free energy at 298.15 K (Hartree): -434.049505
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1546.636492516
Atomization energy at 298.15 K (kcal/mol): -1556.055402606
Atomization enthalpy at 298.15 K (kcal/mol): -1564.945322609
Atomization free energy at 298.15 K (kcal/mol): -1437.126131872