Molecule SMILES: N#CCN1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.40104, 1.0058, 0.97691
Dipole moment mu (Debye): 4.6378
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1218.6379
Zero-point vibrational energy (Hartree): 0.136653
Internal energy at 0 K (Hartree): -380.776411
Internal energy at 298.15 K (Hartree): -380.769146
Enthalpy at 298.15 K (Hartree): -380.768202
Free energy at 298.15 K (Hartree): -380.808678
Heat capacity at 298.15 K (cal/mol K): 28.101
Atomization energy at 0 K (kcal/mol): -1681.159989409
Atomization energy at 298.15 K (kcal/mol): -1691.710925735
Atomization enthalpy at 298.15 K (kcal/mol): -1701.193841743
Atomization free energy at 298.15 K (kcal/mol): -1565.163695741