Molecule SMILES: N#CC12CC(C1)C21CN1
Rotational constants A, B, C (GHz): 2.39473, 1.68388, 1.2783
Dipole moment mu (Debye): 3.0547
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1026.4491
Zero-point vibrational energy (Hartree): 0.137594
Internal energy at 0 K (Hartree): -380.802769
Internal energy at 298.15 K (Hartree): -380.795351
Enthalpy at 298.15 K (Hartree): -380.794407
Free energy at 298.15 K (Hartree): -380.834597
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1697.699871631
Atomization energy at 298.15 K (kcal/mol): -1708.15479908
Atomization enthalpy at 298.15 K (kcal/mol): -1717.637715088
Atomization free energy at 298.15 K (kcal/mol): -1581.428101512