Molecule SMILES: N#CCC1NCC2NC12
Rotational constants A, B, C (GHz): 4.02572, 1.06763, 0.9248
Dipole moment mu (Debye): 5.4779
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1250.2527
Zero-point vibrational energy (Hartree): 0.150166
Internal energy at 0 K (Hartree): -398.116986
Internal energy at 298.15 K (Hartree): -398.109002
Enthalpy at 298.15 K (Hartree): -398.108057
Free energy at 298.15 K (Hartree): -398.149972
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1745.927075826
Atomization energy at 298.15 K (kcal/mol): -1756.914758416
Atomization enthalpy at 298.15 K (kcal/mol): -1766.99004292
Atomization free energy at 298.15 K (kcal/mol): -1623.388373324