Molecule SMILES: N#CC1CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.79067, 1.40791, 1.26186
Dipole moment mu (Debye): 3.3483
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1002.5503
Zero-point vibrational energy (Hartree): 0.13921
Internal energy at 0 K (Hartree): -380.848825
Internal energy at 298.15 K (Hartree): -380.842048
Enthalpy at 298.15 K (Hartree): -380.841104
Free energy at 298.15 K (Hartree): -380.880056
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1726.600426135
Atomization energy at 298.15 K (kcal/mol): -1737.457586853
Atomization enthalpy at 298.15 K (kcal/mol): -1746.940502861
Atomization free energy at 298.15 K (kcal/mol): -1609.954033143