Molecule SMILES: N#CC1NC11CC=CC1
Rotational constants A, B, C (GHz): 3.52104, 1.17437, 1.01505
Dipole moment mu (Debye): 4.8683
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1176.8465
Zero-point vibrational energy (Hartree): 0.137216
Internal energy at 0 K (Hartree): -380.869317
Internal energy at 298.15 K (Hartree): -380.861411
Enthalpy at 298.15 K (Hartree): -380.860467
Free energy at 298.15 K (Hartree): -380.903304
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1739.459340563
Atomization energy at 298.15 K (kcal/mol): -1749.60804362
Atomization enthalpy at 298.15 K (kcal/mol): -1759.090959628
Atomization free energy at 298.15 K (kcal/mol): -1624.542362375