Molecule SMILES: N#CC12CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.47653, 1.56092, 1.34149
Dipole moment mu (Debye): 4.3362
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 957.934
Zero-point vibrational energy (Hartree): 0.126461
Internal energy at 0 K (Hartree): -363.597803
Internal energy at 298.15 K (Hartree): -363.591181
Enthalpy at 298.15 K (Hartree): -363.590237
Free energy at 298.15 K (Hartree): -363.628596
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1718.028653195
Atomization energy at 298.15 K (kcal/mol): -1728.0951525731
Atomization enthalpy at 298.15 K (kcal/mol): -1736.985072576
Atomization free energy at 298.15 K (kcal/mol): -1608.100999066