Molecule SMILES: CC1CN2C1C2(C)C#C
Rotational constants A, B, C (GHz): 3.5802, 1.09561, 1.00169
Dipole moment mu (Debye): 2.0715
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1280.3479
Zero-point vibrational energy (Hartree): 0.169008
Internal energy at 0 K (Hartree): -365.933818
Internal energy at 298.15 K (Hartree): -365.924636
Enthalpy at 298.15 K (Hartree): -365.923692
Free energy at 298.15 K (Hartree): -365.967099
Heat capacity at 298.15 K (cal/mol K): 35.557
Atomization energy at 0 K (kcal/mol): -1928.195850002
Atomization energy at 298.15 K (kcal/mol): -1940.2101373161
Atomization enthalpy at 298.15 K (kcal/mol): -1951.472041339
Atomization free energy at 298.15 K (kcal/mol): -1793.087514721