Molecule SMILES: N#CCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.38107, 1.24289, 1.20391
Dipole moment mu (Debye): 4.0782
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.3096
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 1032.7771
Zero-point vibrational energy (Hartree): 0.144137
Internal energy at 0 K (Hartree): -326.689822
Internal energy at 298.15 K (Hartree): -326.682927
Enthalpy at 298.15 K (Hartree): -326.681982
Free energy at 298.15 K (Hartree): -326.721475
Heat capacity at 298.15 K (cal/mol K): 26.43
Atomization energy at 0 K (kcal/mol): -1679.2768349
Atomization energy at 298.15 K (kcal/mol): -1690.059949556
Atomization enthalpy at 298.15 K (kcal/mol): -1699.542865564
Atomization free energy at 298.15 K (kcal/mol): -1565.644995144