Molecule SMILES: N#CC1NC1CC1CC1
Rotational constants A, B, C (GHz): 3.38608, 0.88215, 0.79575
Dipole moment mu (Debye): 4.7603
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1475.1538
Zero-point vibrational energy (Hartree): 0.159816
Internal energy at 0 K (Hartree): -382.042306
Internal energy at 298.15 K (Hartree): -382.033431
Enthalpy at 298.15 K (Hartree): -382.032486
Free energy at 298.15 K (Hartree): -382.077012
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1847.66887505
Atomization energy at 298.15 K (kcal/mol): -1858.986627374
Atomization enthalpy at 298.15 K (kcal/mol): -1869.654907883
Atomization free energy at 298.15 K (kcal/mol): -1719.832114061