Molecule SMILES: N#CCNCCC1CO1
Rotational constants A, B, C (GHz): 8.16267, 0.48809, 0.4785
Dipole moment mu (Debye): 4.2185
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 2196.3865
Zero-point vibrational energy (Hartree): 0.158624
Internal energy at 0 K (Hartree): -419.179801
Internal energy at 298.15 K (Hartree): -419.170059
Enthalpy at 298.15 K (Hartree): -419.169114
Free energy at 298.15 K (Hartree): -419.21611
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1797.272372242
Atomization energy at 298.15 K (kcal/mol): -1808.045446754
Atomization enthalpy at 298.15 K (kcal/mol): -1818.713727263
Atomization free energy at 298.15 K (kcal/mol): -1670.185484508