Molecule SMILES: CC12CC3N1C3(C2)C#C
Rotational constants A, B, C (GHz): 4.13684, 1.23978, 1.12061
Dipole moment mu (Debye): 1.8821
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1131.3358
Zero-point vibrational energy (Hartree): 0.146848
Internal energy at 0 K (Hartree): -364.73215
Internal energy at 298.15 K (Hartree): -364.724136
Enthalpy at 298.15 K (Hartree): -364.723192
Free energy at 298.15 K (Hartree): -364.76419
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1801.989984904
Atomization energy at 298.15 K (kcal/mol): -1812.960097242
Atomization enthalpy at 298.15 K (kcal/mol): -1823.036009255
Atomization free energy at 298.15 K (kcal/mol): -1679.473872726