Molecule SMILES: N#CC12CC3C1C=CC23
Rotational constants A, B, C (GHz): 2.83717, 1.76145, 1.38779
Dipole moment mu (Debye): 4.1409
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 944.697
Zero-point vibrational energy (Hartree): 0.126488
Internal energy at 0 K (Hartree): -363.572507
Internal energy at 298.15 K (Hartree): -363.565926
Enthalpy at 298.15 K (Hartree): -363.564982
Free energy at 298.15 K (Hartree): -363.60337
Heat capacity at 298.15 K (cal/mol K): 26.838
Atomization energy at 0 K (kcal/mol): -1702.155185531
Atomization energy at 298.15 K (kcal/mol): -1712.247412778
Atomization enthalpy at 298.15 K (kcal/mol): -1721.137332781
Atomization free energy at 298.15 K (kcal/mol): -1592.271457032