Molecule SMILES: C#CC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.87363, 1.82397, 1.65207
Dipole moment mu (Debye): 1.7727
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 803.7104
Zero-point vibrational energy (Hartree): 0.119536
Internal energy at 0 K (Hartree): -325.432776
Internal energy at 298.15 K (Hartree): -325.426394
Enthalpy at 298.15 K (Hartree): -325.42545
Free energy at 298.15 K (Hartree): -325.462966
Heat capacity at 298.15 K (cal/mol K): 25.635
Atomization energy at 0 K (kcal/mol): -1518.3207764
Atomization energy at 298.15 K (kcal/mol): -1527.6486976851
Atomization enthalpy at 298.15 K (kcal/mol): -1535.946249192
Atomization free energy at 298.15 K (kcal/mol): -1417.1418527491