Molecule SMILES: N#CC1C2CC3NC3C12
Rotational constants A, B, C (GHz): 2.72826, 1.65986, 1.44123
Dipole moment mu (Debye): 5.5147
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 961.9516
Zero-point vibrational energy (Hartree): 0.138833
Internal energy at 0 K (Hartree): -380.848356
Internal energy at 298.15 K (Hartree): -380.841291
Enthalpy at 298.15 K (Hartree): -380.840347
Free energy at 298.15 K (Hartree): -380.879854
Heat capacity at 298.15 K (cal/mol K): 28.119
Atomization energy at 0 K (kcal/mol): -1726.3061244141
Atomization energy at 298.15 K (kcal/mol): -1736.9825625401
Atomization enthalpy at 298.15 K (kcal/mol): -1746.465478548
Atomization free energy at 298.15 K (kcal/mol): -1609.8272763251