Molecule SMILES: N#CC1C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.22974, 1.54225, 1.46804
Dipole moment mu (Debye): 4.3195
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 891.3316
Zero-point vibrational energy (Hartree): 0.114827
Internal energy at 0 K (Hartree): -379.582107
Internal energy at 298.15 K (Hartree): -379.575965
Enthalpy at 298.15 K (Hartree): -379.57502
Free energy at 298.15 K (Hartree): -379.612675
Heat capacity at 298.15 K (cal/mol K): 24.843
Atomization energy at 0 K (kcal/mol): -1559.575100587
Atomization energy at 298.15 K (kcal/mol): -1569.0536240321
Atomization enthalpy at 298.15 K (kcal/mol): -1577.349920521
Atomization free energy at 298.15 K (kcal/mol): -1455.8836309001