Molecule SMILES: N#CC12CN1CC1NC21
Rotational constants A, B, C (GHz): 3.27458, 1.45954, 1.27779
Dipole moment mu (Debye): 4.9604
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1001.495
Zero-point vibrational energy (Hartree): 0.126712
Internal energy at 0 K (Hartree): -396.889182
Internal energy at 298.15 K (Hartree): -396.88221
Enthalpy at 298.15 K (Hartree): -396.881265
Free energy at 298.15 K (Hartree): -396.920473
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1603.320635504
Atomization energy at 298.15 K (kcal/mol): -1613.166251714
Atomization enthalpy at 298.15 K (kcal/mol): -1622.055544208
Atomization free energy at 298.15 K (kcal/mol): -1493.089267019