Molecule SMILES: CC1C2C3C(C#C)C1N23
Rotational constants A, B, C (GHz): 2.67006, 1.67459, 1.2508
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1035.5529
Zero-point vibrational energy (Hartree): 0.147862
Internal energy at 0 K (Hartree): -364.717989
Internal energy at 298.15 K (Hartree): -364.710175
Enthalpy at 298.15 K (Hartree): -364.709231
Free energy at 298.15 K (Hartree): -364.750038
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1793.103829955
Atomization energy at 298.15 K (kcal/mol): -1804.1994440931
Atomization enthalpy at 298.15 K (kcal/mol): -1814.275356106
Atomization free energy at 298.15 K (kcal/mol): -1670.5933653581