Molecule SMILES: CC#CC1C2CC1N2C
Rotational constants A, B, C (GHz): 6.51762, 0.75632, 0.7397
Dipole moment mu (Debye): 1.2831
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1622.8642
Zero-point vibrational energy (Hartree): 0.169686
Internal energy at 0 K (Hartree): -365.908805
Internal energy at 298.15 K (Hartree): -365.899518
Enthalpy at 298.15 K (Hartree): -365.898574
Free energy at 298.15 K (Hartree): -365.944146
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1912.499967385
Atomization energy at 298.15 K (kcal/mol): -1924.4483662541
Atomization enthalpy at 298.15 K (kcal/mol): -1935.710270277
Atomization free energy at 298.15 K (kcal/mol): -1778.6843006441