Molecule SMILES: CC#CCCN1CC1
Rotational constants A, B, C (GHz): 8.58904, 0.6805, 0.66561
Dipole moment mu (Debye): 1.1549
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1723.3493
Zero-point vibrational energy (Hartree): 0.163923
Internal energy at 0 K (Hartree): -327.872427
Internal energy at 298.15 K (Hartree): -327.862958
Enthalpy at 298.15 K (Hartree): -327.862013
Free energy at 298.15 K (Hartree): -327.90903
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1793.5204959311
Atomization energy at 298.15 K (kcal/mol): -1804.4655079091
Atomization enthalpy at 298.15 K (kcal/mol): -1815.134415927
Atomization free energy at 298.15 K (kcal/mol): -1669.623863953