Molecule SMILES: N#CC1C2C3CCC2N13
Rotational constants A, B, C (GHz): 4.91265, 1.23055, 1.12516
Dipole moment mu (Debye): 4.6742
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1080.7441
Zero-point vibrational energy (Hartree): 0.13884
Internal energy at 0 K (Hartree): -380.823675
Internal energy at 298.15 K (Hartree): -380.816881
Enthalpy at 298.15 K (Hartree): -380.815937
Free energy at 298.15 K (Hartree): -380.854851
Heat capacity at 298.15 K (cal/mol K): 27.065
Atomization energy at 0 K (kcal/mol): -1710.818574785
Atomization energy at 298.15 K (kcal/mol): -1721.6650678501
Atomization enthalpy at 298.15 K (kcal/mol): -1731.147983858
Atomization free energy at 298.15 K (kcal/mol): -1594.137668798