Molecule SMILES: N#CC1NC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.74325, 1.37942, 1.24287
Dipole moment mu (Debye): 4.917
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1025.0782
Zero-point vibrational energy (Hartree): 0.13755
Internal energy at 0 K (Hartree): -380.735012
Internal energy at 298.15 K (Hartree): -380.728048
Enthalpy at 298.15 K (Hartree): -380.727104
Free energy at 298.15 K (Hartree): -380.766236
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1655.181744318
Atomization energy at 298.15 K (kcal/mol): -1665.921560853
Atomization enthalpy at 298.15 K (kcal/mol): -1675.404476861
Atomization free energy at 298.15 K (kcal/mol): -1538.530958763