Molecule SMILES: CC#CC1C(C)N1C
Rotational constants A, B, C (GHz): 3.38424, 1.20115, 1.10865
Dipole moment mu (Debye): 1.6528
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1199.5028
Zero-point vibrational energy (Hartree): 0.162864
Internal energy at 0 K (Hartree): -327.876211
Internal energy at 298.15 K (Hartree): -327.866358
Enthalpy at 298.15 K (Hartree): -327.865414
Free energy at 298.15 K (Hartree): -327.912354
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1795.8949899871
Atomization energy at 298.15 K (kcal/mol): -1806.5990385091
Atomization enthalpy at 298.15 K (kcal/mol): -1817.268574036
Atomization free energy at 298.15 K (kcal/mol): -1671.7097038691