Molecule SMILES: N#CC1NC2CCC12
Rotational constants A, B, C (GHz): 4.19074, 1.68516, 1.45456
Dipole moment mu (Debye): 4.6807
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 880.8613
Zero-point vibrational energy (Hartree): 0.132508
Internal energy at 0 K (Hartree): -342.75497
Internal energy at 298.15 K (Hartree): -342.748109
Enthalpy at 298.15 K (Hartree): -342.747165
Free energy at 298.15 K (Hartree): -342.786235
Heat capacity at 298.15 K (cal/mol K): 26.163
Atomization energy at 0 K (kcal/mol): -1571.553619888
Atomization energy at 298.15 K (kcal/mol): -1581.468889597
Atomization enthalpy at 298.15 K (kcal/mol): -1590.359437109
Atomization free energy at 298.15 K (kcal/mol): -1464.055680607