Molecule SMILES: N#CC12C3C1N1CC2C31
Rotational constants A, B, C (GHz): 4.00955, 1.51973, 1.38559
Dipole moment mu (Debye): 3.5505
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 922.8114
Zero-point vibrational energy (Hartree): 0.114989
Internal energy at 0 K (Hartree): -379.58877
Internal energy at 298.15 K (Hartree): -379.582593
Enthalpy at 298.15 K (Hartree): -379.581649
Free energy at 298.15 K (Hartree): -379.619314
Heat capacity at 298.15 K (cal/mol K): 25.078
Atomization energy at 0 K (kcal/mol): -1563.756193054
Atomization energy at 298.15 K (kcal/mol): -1573.212753684
Atomization enthalpy at 298.15 K (kcal/mol): -1581.509677682
Atomization free energy at 298.15 K (kcal/mol): -1460.049663151