Molecule SMILES: C#CCCc1cnn[nH]1
Rotational constants A, B, C (GHz): 6.95113, 0.71548, 0.6816
Dipole moment mu (Debye): 4.2114
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1577.8157
Zero-point vibrational energy (Hartree): 0.124897
Internal energy at 0 K (Hartree): -396.897147
Internal energy at 298.15 K (Hartree): -396.888741
Enthalpy at 298.15 K (Hartree): -396.887797
Free energy at 298.15 K (Hartree): -396.93147
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1608.3187446891
Atomization energy at 298.15 K (kcal/mol): -1617.2645129931
Atomization enthalpy at 298.15 K (kcal/mol): -1626.154432996
Atomization free energy at 298.15 K (kcal/mol): -1499.9899834921