Molecule SMILES: N#CC12CC(N1)C=CC2
Rotational constants A, B, C (GHz): 3.61831, 1.43505, 1.22299
Dipole moment mu (Debye): 3.8542
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1020.5193
Zero-point vibrational energy (Hartree): 0.138837
Internal energy at 0 K (Hartree): -380.860846
Internal energy at 298.15 K (Hartree): -380.853771
Enthalpy at 298.15 K (Hartree): -380.852827
Free energy at 298.15 K (Hartree): -380.89208
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1734.143711824
Atomization energy at 298.15 K (kcal/mol): -1744.81387486
Atomization enthalpy at 298.15 K (kcal/mol): -1754.296790868
Atomization free energy at 298.15 K (kcal/mol): -1617.4992013591