Molecule SMILES: N#CC1CNC2CNC12
Rotational constants A, B, C (GHz): 3.07546, 1.42127, 1.12475
Dipole moment mu (Debye): 4.8791
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1088.0265
Zero-point vibrational energy (Hartree): 0.151502
Internal energy at 0 K (Hartree): -398.119937
Internal energy at 298.15 K (Hartree): -398.112358
Enthalpy at 298.15 K (Hartree): -398.111414
Free energy at 298.15 K (Hartree): -398.152175
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1747.778854885
Atomization energy at 298.15 K (kcal/mol): -1759.02067862
Atomization enthalpy at 298.15 K (kcal/mol): -1769.096590633
Atomization free energy at 298.15 K (kcal/mol): -1624.770775651