Molecule SMILES: C#CCC1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.60969, 1.07205, 0.97437
Dipole moment mu (Debye): 1.1467
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1219.5117
Zero-point vibrational energy (Hartree): 0.147886
Internal energy at 0 K (Hartree): -364.70496
Internal energy at 298.15 K (Hartree): -364.69732
Enthalpy at 298.15 K (Hartree): -364.696376
Free energy at 298.15 K (Hartree): -364.737314
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1784.9280151941
Atomization energy at 298.15 K (kcal/mol): -1796.1328158981
Atomization enthalpy at 298.15 K (kcal/mol): -1806.208727911
Atomization free energy at 298.15 K (kcal/mol): -1662.6089408421