Molecule SMILES: N#CC12CCC(N1)C=C2
Rotational constants A, B, C (GHz): 3.41294, 1.47667, 1.32964
Dipole moment mu (Debye): 4.7688
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 990.3078
Zero-point vibrational energy (Hartree): 0.13947
Internal energy at 0 K (Hartree): -380.877007
Internal energy at 298.15 K (Hartree): -380.870108
Enthalpy at 298.15 K (Hartree): -380.869163
Free energy at 298.15 K (Hartree): -380.908083
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1744.284884773
Atomization energy at 298.15 K (kcal/mol): -1755.0654893931
Atomization enthalpy at 298.15 K (kcal/mol): -1764.547777892
Atomization free energy at 298.15 K (kcal/mol): -1627.541227886