Molecule SMILES: N#CC1NC2CCCC12
Rotational constants A, B, C (GHz): 3.21192, 1.28139, 1.07247
Dipole moment mu (Debye): 4.6447
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1157.2345
Zero-point vibrational energy (Hartree): 0.162581
Internal energy at 0 K (Hartree): -382.076442
Internal energy at 298.15 K (Hartree): -382.068708
Enthalpy at 298.15 K (Hartree): -382.067764
Free energy at 298.15 K (Hartree): -382.109053
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1869.089522274
Atomization energy at 298.15 K (kcal/mol): -1881.123262367
Atomization enthalpy at 298.15 K (kcal/mol): -1891.792170385
Atomization free energy at 298.15 K (kcal/mol): -1739.93812993