Molecule SMILES: C#CCC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.55204, 0.965, 0.94001
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1279.3395
Zero-point vibrational energy (Hartree): 0.147316
Internal energy at 0 K (Hartree): -364.675488
Internal energy at 298.15 K (Hartree): -364.667809
Enthalpy at 298.15 K (Hartree): -364.666865
Free energy at 298.15 K (Hartree): -364.708044
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1766.434069946
Atomization energy at 298.15 K (kcal/mol): -1777.6143977991
Atomization enthalpy at 298.15 K (kcal/mol): -1787.690309812
Atomization free energy at 298.15 K (kcal/mol): -1644.241752412