Molecule SMILES: N#CC12C3C4C3N1CC24
Rotational constants A, B, C (GHz): 3.57869, 1.66852, 1.4804
Dipole moment mu (Debye): 4.7612
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 890.7424
Zero-point vibrational energy (Hartree): 0.114702
Internal energy at 0 K (Hartree): -379.584444
Internal energy at 298.15 K (Hartree): -379.578237
Enthalpy at 298.15 K (Hartree): -379.577293
Free energy at 298.15 K (Hartree): -379.614964
Heat capacity at 298.15 K (cal/mol K): 25.291
Atomization energy at 0 K (kcal/mol): -1561.0415891201
Atomization energy at 298.15 K (kcal/mol): -1570.4793244801
Atomization enthalpy at 298.15 K (kcal/mol): -1578.776248478
Atomization free energy at 298.15 K (kcal/mol): -1457.319999001