Molecule SMILES: N#CC12CN(C1)C21CC1
Rotational constants A, B, C (GHz): 2.51758, 1.60429, 1.26048
Dipole moment mu (Debye): 2.3664
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1038.5969
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -380.784685
Internal energy at 298.15 K (Hartree): -380.777195
Enthalpy at 298.15 K (Hartree): -380.77625
Free energy at 298.15 K (Hartree): -380.816566
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1686.351998875
Atomization energy at 298.15 K (kcal/mol): -1696.761745676
Atomization enthalpy at 298.15 K (kcal/mol): -1706.244034175
Atomization free energy at 298.15 K (kcal/mol): -1570.113486733