Molecule SMILES: N#CC1NC11CCC=C1
Rotational constants A, B, C (GHz): 3.4981, 1.16915, 1.00973
Dipole moment mu (Debye): 4.9475
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1185.7135
Zero-point vibrational energy (Hartree): 0.13742
Internal energy at 0 K (Hartree): -380.872234
Internal energy at 298.15 K (Hartree): -380.864278
Enthalpy at 298.15 K (Hartree): -380.863334
Free energy at 298.15 K (Hartree): -380.905861
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1741.289784316
Atomization energy at 298.15 K (kcal/mol): -1751.407111923
Atomization enthalpy at 298.15 K (kcal/mol): -1760.890027931
Atomization free energy at 298.15 K (kcal/mol): -1626.146902888