Molecule SMILES: CC12CC(=CC1N2)C#C
Rotational constants A, B, C (GHz): 4.18716, 1.07549, 0.94691
Dipole moment mu (Debye): 1.0336
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1261.2717
Zero-point vibrational energy (Hartree): 0.147353
Internal energy at 0 K (Hartree): -364.776983
Internal energy at 298.15 K (Hartree): -364.768654
Enthalpy at 298.15 K (Hartree): -364.76771
Free energy at 298.15 K (Hartree): -364.809518
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -1830.123095901
Atomization energy at 298.15 K (kcal/mol): -1840.8955429041
Atomization enthalpy at 298.15 K (kcal/mol): -1850.971454917
Atomization free energy at 298.15 K (kcal/mol): -1707.9176006781