Molecule SMILES: CC#CC#CC1CN1
Rotational constants A, B, C (GHz): 13.23768, 0.62007, 0.61907
Dipole moment mu (Debye): 1.9956
Isotropic polarizability alpha (Bohr^3): 92.65
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1794.087
Zero-point vibrational energy (Hartree): 0.118017
Internal energy at 0 K (Hartree): -325.456672
Internal energy at 298.15 K (Hartree): -325.447921
Enthalpy at 298.15 K (Hartree): -325.446977
Free energy at 298.15 K (Hartree): -325.491878
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1533.3157314641
Atomization energy at 298.15 K (kcal/mol): -1541.1570839281
Atomization enthalpy at 298.15 K (kcal/mol): -1549.454635435
Atomization free energy at 298.15 K (kcal/mol): -1435.284392957