Molecule SMILES: CC12CC1N1C(C#C)C21
Rotational constants A, B, C (GHz): 3.41142, 1.29136, 1.17685
Dipole moment mu (Debye): 1.5837
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1116.6859
Zero-point vibrational energy (Hartree): 0.145921
Internal energy at 0 K (Hartree): -364.683248
Internal energy at 298.15 K (Hartree): -364.67502
Enthalpy at 298.15 K (Hartree): -364.674076
Free energy at 298.15 K (Hartree): -364.715592
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1771.303539786
Atomization energy at 298.15 K (kcal/mol): -1782.1393651981
Atomization enthalpy at 298.15 K (kcal/mol): -1792.215277211
Atomization free energy at 298.15 K (kcal/mol): -1648.9781903441