Molecule SMILES: OC12CC1N(C=N)C2=N
Rotational constants A, B, C (GHz): 3.32309, 1.34877, 1.05412
Dipole moment mu (Debye): 3.7238
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1112.2949
Zero-point vibrational energy (Hartree): 0.124122
Internal energy at 0 K (Hartree): -434.02682
Internal energy at 298.15 K (Hartree): -434.018508
Enthalpy at 298.15 K (Hartree): -434.017563
Free energy at 298.15 K (Hartree): -434.059799
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1553.013866483
Atomization energy at 298.15 K (kcal/mol): -1562.017993124
Atomization enthalpy at 298.15 K (kcal/mol): -1570.907285618
Atomization free energy at 298.15 K (kcal/mol): -1443.5857095181