Molecule SMILES: N#CC12CC3C1CC23
Rotational constants A, B, C (GHz): 4.08461, 2.01089, 1.61877
Dipole moment mu (Debye): 4.2327
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 798.9671
Zero-point vibrational energy (Hartree): 0.120621
Internal energy at 0 K (Hartree): -325.467378
Internal energy at 298.15 K (Hartree): -325.461273
Enthalpy at 298.15 K (Hartree): -325.460328
Free energy at 298.15 K (Hartree): -325.497509
Heat capacity at 298.15 K (cal/mol K): 24.16
Atomization energy at 0 K (kcal/mol): -1540.033842818
Atomization energy at 298.15 K (kcal/mol): -1549.535584096
Atomization enthalpy at 298.15 K (kcal/mol): -1557.832508094
Atomization free energy at 298.15 K (kcal/mol): -1438.817896136