Molecule SMILES: N#CC12CC1CCCN2
Rotational constants A, B, C (GHz): 3.00014, 1.32819, 1.14095
Dipole moment mu (Debye): 4.8438
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1132.218
Zero-point vibrational energy (Hartree): 0.162191
Internal energy at 0 K (Hartree): -382.074843
Internal energy at 298.15 K (Hartree): -382.066896
Enthalpy at 298.15 K (Hartree): -382.065952
Free energy at 298.15 K (Hartree): -382.107247
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1868.086135383
Atomization energy at 298.15 K (kcal/mol): -1879.986216059
Atomization enthalpy at 298.15 K (kcal/mol): -1890.655124077
Atomization free energy at 298.15 K (kcal/mol): -1738.804848676