Molecule SMILES: N#CC12CN1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.33181, 1.12571, 1.04209
Dipole moment mu (Debye): 4.632
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1166.6371
Zero-point vibrational energy (Hartree): 0.13633
Internal energy at 0 K (Hartree): -380.822462
Internal energy at 298.15 K (Hartree): -380.814743
Enthalpy at 298.15 K (Hartree): -380.813799
Free energy at 298.15 K (Hartree): -380.854615
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -1710.057406368
Atomization energy at 298.15 K (kcal/mol): -1720.323453608
Atomization enthalpy at 298.15 K (kcal/mol): -1729.806369616
Atomization free energy at 298.15 K (kcal/mol): -1593.989576674