Molecule SMILES: N#CC1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.63516, 1.45509, 1.43023
Dipole moment mu (Debye): 2.9959
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 955.0477
Zero-point vibrational energy (Hartree): 0.140192
Internal energy at 0 K (Hartree): -380.882639
Internal energy at 298.15 K (Hartree): -380.87617
Enthalpy at 298.15 K (Hartree): -380.875225
Free energy at 298.15 K (Hartree): -380.913468
Heat capacity at 298.15 K (cal/mol K): 26.358
Atomization energy at 0 K (kcal/mol): -1747.819015461
Atomization energy at 298.15 K (kcal/mol): -1758.8694489511
Atomization enthalpy at 298.15 K (kcal/mol): -1768.35173745
Atomization free energy at 298.15 K (kcal/mol): -1630.9203638511