Molecule SMILES: N#CC1NC=NC11CC1
Rotational constants A, B, C (GHz): 2.33511, 1.7761, 1.20098
Dipole moment mu (Debye): 2.7479
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1029.316
Zero-point vibrational energy (Hartree): 0.12597
Internal energy at 0 K (Hartree): -396.935348
Internal energy at 298.15 K (Hartree): -396.927655
Enthalpy at 298.15 K (Hartree): -396.926711
Free energy at 298.15 K (Hartree): -396.967818
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1632.290215998
Atomization energy at 298.15 K (kcal/mol): -1641.683398219
Atomization enthalpy at 298.15 K (kcal/mol): -1650.573318222
Atomization free energy at 298.15 K (kcal/mol): -1522.798680624