Molecule SMILES: CC#CCCC1CN1C
Rotational constants A, B, C (GHz): 4.5229, 0.573, 0.54938
Dipole moment mu (Debye): 1.3365
Isotropic polarizability alpha (Bohr^3): 92.56
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 2098.1383
Zero-point vibrational energy (Hartree): 0.19194
Internal energy at 0 K (Hartree): -367.159229
Internal energy at 298.15 K (Hartree): -367.148325
Enthalpy at 298.15 K (Hartree): -367.14738
Free energy at 298.15 K (Hartree): -367.197508
Heat capacity at 298.15 K (cal/mol K): 38.001
Atomization energy at 0 K (kcal/mol): -2069.300661287
Atomization energy at 298.15 K (kcal/mol): -2082.0114835911
Atomization enthalpy at 298.15 K (kcal/mol): -2094.458752115
Atomization free energy at 298.15 K (kcal/mol): -1923.9576542161