Molecule SMILES: N#CC12NC1C1CCC21
Rotational constants A, B, C (GHz): 3.97042, 1.28167, 1.16837
Dipole moment mu (Debye): 3.5569
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1072.2057
Zero-point vibrational energy (Hartree): 0.137929
Internal energy at 0 K (Hartree): -380.817057
Internal energy at 298.15 K (Hartree): -380.809871
Enthalpy at 298.15 K (Hartree): -380.808927
Free energy at 298.15 K (Hartree): -380.848622
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1706.665720223
Atomization energy at 298.15 K (kcal/mol): -1717.26622976
Atomization enthalpy at 298.15 K (kcal/mol): -1726.749145768
Atomization free energy at 298.15 K (kcal/mol): -1590.228915237