Molecule SMILES: N#CCC1C2CN1CC2
Rotational constants A, B, C (GHz): 3.91997, 1.05022, 0.99056
Dipole moment mu (Debye): 3.4358
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1243.0526
Zero-point vibrational energy (Hartree): 0.162435
Internal energy at 0 K (Hartree): -382.050087
Internal energy at 298.15 K (Hartree): -382.042496
Enthalpy at 298.15 K (Hartree): -382.041552
Free energy at 298.15 K (Hartree): -382.082771
Heat capacity at 298.15 K (cal/mol K): 29.63
Atomization energy at 0 K (kcal/mol): -1852.5515225791
Atomization energy at 298.15 K (kcal/mol): -1864.6749964591
Atomization enthalpy at 298.15 K (kcal/mol): -1875.343904477
Atomization free energy at 298.15 K (kcal/mol): -1723.445938392