Molecule SMILES: N#CC12CN1C1CCC21
Rotational constants A, B, C (GHz): 3.91323, 1.30041, 1.1767
Dipole moment mu (Debye): 4.9017
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1066.0975
Zero-point vibrational energy (Hartree): 0.137598
Internal energy at 0 K (Hartree): -380.811719
Internal energy at 298.15 K (Hartree): -380.804556
Enthalpy at 298.15 K (Hartree): -380.803612
Free energy at 298.15 K (Hartree): -380.843194
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1703.316077181
Atomization energy at 298.15 K (kcal/mol): -1713.931019425
Atomization enthalpy at 298.15 K (kcal/mol): -1723.413935433
Atomization free energy at 298.15 K (kcal/mol): -1586.822796385