Molecule SMILES: N#CC12CN(C1)CCC2
Rotational constants A, B, C (GHz): 3.424, 1.36161, 1.16396
Dipole moment mu (Debye): 3.8357
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1088.2789
Zero-point vibrational energy (Hartree): 0.162788
Internal energy at 0 K (Hartree): -382.062093
Internal energy at 298.15 K (Hartree): -382.054576
Enthalpy at 298.15 K (Hartree): -382.053632
Free energy at 298.15 K (Hartree): -382.093916
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -1860.085395633
Atomization energy at 298.15 K (kcal/mol): -1872.255305179
Atomization enthalpy at 298.15 K (kcal/mol): -1882.924213197
Atomization free energy at 298.15 K (kcal/mol): -1730.439526197