Molecule SMILES: N#CC12CC3CCC1N23
Rotational constants A, B, C (GHz): 4.17246, 1.3228, 1.18914
Dipole moment mu (Debye): 5.102
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1048.6225
Zero-point vibrational energy (Hartree): 0.139057
Internal energy at 0 K (Hartree): -380.859975
Internal energy at 298.15 K (Hartree): -380.853016
Enthalpy at 298.15 K (Hartree): -380.852071
Free energy at 298.15 K (Hartree): -380.89128
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1733.5971514851
Atomization energy at 298.15 K (kcal/mol): -1744.3401055651
Atomization enthalpy at 298.15 K (kcal/mol): -1753.822394064
Atomization free energy at 298.15 K (kcal/mol): -1616.997194159