Molecule SMILES: OC1CCC2=NNC=C12
Rotational constants A, B, C (GHz): 3.04744, 1.55385, 1.13567
Dipole moment mu (Debye): 1.6804
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1055.1893
Zero-point vibrational energy (Hartree): 0.139633
Internal energy at 0 K (Hartree): -418.031425
Internal energy at 298.15 K (Hartree): -418.024046
Enthalpy at 298.15 K (Hartree): -418.023101
Free energy at 298.15 K (Hartree): -418.063325
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1704.5077167721
Atomization energy at 298.15 K (kcal/mol): -1714.986489563
Atomization enthalpy at 298.15 K (kcal/mol): -1724.468778062
Atomization free energy at 298.15 K (kcal/mol): -1588.025103629