Molecule SMILES: N#CC12C3C1C1CC3C21
Rotational constants A, B, C (GHz): 5.03495, 1.2836, 1.2708
Dipole moment mu (Debye): 4.6668
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1003.1046
Zero-point vibrational energy (Hartree): 0.126822
Internal energy at 0 K (Hartree): -363.557658
Internal energy at 298.15 K (Hartree): -363.551348
Enthalpy at 298.15 K (Hartree): -363.550404
Free energy at 298.15 K (Hartree): -363.588297
Heat capacity at 298.15 K (cal/mol K): 25.898
Atomization energy at 0 K (kcal/mol): -1692.83730439
Atomization energy at 298.15 K (kcal/mol): -1703.0995865761
Atomization enthalpy at 298.15 K (kcal/mol): -1711.989506579
Atomization free energy at 298.15 K (kcal/mol): -1582.813013875